CID 2788239

2-{[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid

Structural Information

Molecular Formula
C18H15NO4S
SMILES
CC1=CC=C(C=C1)N2C(=O)CC(C2=O)SC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C18H15NO4S/c1-11-6-8-12(9-7-11)19-16(20)10-15(17(19)21)24-14-5-3-2-4-13(14)18(22)23/h2-9,15H,10H2,1H3,(H,22,23)
InChIKey
CPZZDLSITZBBJF-UHFFFAOYSA-N
Compound name
2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

341.07217 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.079446 177.9
[M+Na]+ 364.061388 186.4
[M-H]- 340.064894 185.9
[M+NH4]+ 359.105993 191.7
[M+K]+ 380.035328 181.0
[M+H-H2O]+ 324.069430 170.5
[M+HCOO]- 386.070371 192.9
[M+CH3COO]- 400.086021 207.1
[M+Na-2H]- 362.046836 174.5
[M]+ 341.07162142 179.9
[M]- 341.07271858 179.9
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.