PFAS in-silico spectra

[barupal]

Hi @NTuan-Nguyen ,
Can you please predict spectra for these PFAS compounds ( https://comptox.epa.gov/dashboard/chemical-lists/PFAS8a7v3 ) ? It needs to be [M-H]- adduct in the ESI- mode.
PFAS_comptox_dashboard_PFAS8a7v3_neg.xlsx
Thanks!
Dinesh

[NTuan-Nguyen]

Hello,

The generated spectra with [M-H]- adduct is available at:
https://zenodo.org/records/13787862