CID 2891838

307543-64-2

Structural Information

Molecular Formula
C17H12FNO4S
SMILES
C1C(C(=O)N(C1=O)C2=CC=C(C=C2)F)SC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C17H12FNO4S/c18-10-5-7-11(8-6-10)19-15(20)9-14(16(19)21)24-13-4-2-1-3-12(13)17(22)23/h1-8,14H,9H2,(H,22,23)
InChIKey
BZPQIBLRPSZJIK-UHFFFAOYSA-N
Compound name
2-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.04712 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.05440 176.2
[M+Na]+ 368.03634 185.1
[M-H]- 344.03984 182.9
[M+NH4]+ 363.08094 189.7
[M+K]+ 384.01028 179.4
[M+H-H2O]+ 328.04438 167.9
[M+HCOO]- 390.04532 190.4
[M+CH3COO]- 404.06097 206.7
[M+Na-2H]- 366.02179 172.6
[M]+ 345.04657 176.9
[M]- 345.04767 176.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.