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]+ 342.07945 178.8
[M+Na]+ 364.06139 191.3
[M+NH4]+ 359.10599 185.4
[M+K]+ 380.03533 185.1
[M-H]- 340.06489 182.5
[M+Na-2H]- 362.04684 184.7
[M]+ 341.07162 181.9
[M]- 341.07272 181.9
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.