CID 2870194

2-({2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}sulfanyl)benzoic acid

Structural Information

Molecular Formula
C18H12F3NO4S
SMILES
C1C(C(=O)N(C1=O)C2=CC=CC(=C2)C(F)(F)F)SC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C18H12F3NO4S/c19-18(20,21)10-4-3-5-11(8-10)22-15(23)9-14(16(22)24)27-13-7-2-1-6-12(13)17(25)26/h1-8,14H,9H2,(H,25,26)
InChIKey
UIAHBWHJZBKBPH-UHFFFAOYSA-N
Compound name
2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

395.0439 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.05118 186.4
[M+Na]+ 418.03312 195.2
[M-H]- 394.03662 190.4
[M+NH4]+ 413.07772 197.8
[M+K]+ 434.00706 189.1
[M+H-H2O]+ 378.04116 176.6
[M+HCOO]- 440.04210 196.6
[M+CH3COO]- 454.05775 214.8
[M+Na-2H]- 416.01857 182.5
[M]+ 395.04335 184.7
[M]- 395.04445 184.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.