CID 2884187

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

Structural Information

Molecular Formula
C18H15NO5S
SMILES
COC1=CC=CC=C1N2C(=O)CC(C2=O)SC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C18H15NO5S/c1-24-13-8-4-3-7-12(13)19-16(20)10-15(17(19)21)25-14-9-5-2-6-11(14)18(22)23/h2-9,15H,10H2,1H3,(H,22,23)
InChIKey
DTHHLIHNAMJJEY-UHFFFAOYSA-N
Compound name
2-[1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

357.0671 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.074376 180.9
[M+Na]+ 380.056318 189.0
[M-H]- 356.059824 188.8
[M+NH4]+ 375.100923 193.8
[M+K]+ 396.030258 184.3
[M+H-H2O]+ 340.064360 173.2
[M+HCOO]- 402.065301 196.0
[M+CH3COO]- 416.080951 209.3
[M+Na-2H]- 378.041766 177.7
[M]+ 357.06655142 184.2
[M]- 357.06764858 184.2
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.