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 177.9
[M+Na]+ 364.06139 186.4
[M-H]- 340.06489 185.9
[M+NH4]+ 359.10599 191.7
[M+K]+ 380.03533 181.0
[M+H-H2O]+ 324.06943 170.5
[M+HCOO]- 386.07037 192.9
[M+CH3COO]- 400.08602 207.1
[M+Na-2H]- 362.04684 174.5
[M]+ 341.07162 179.9
[M]- 341.07272 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.