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]+ 358.07438 180.9
[M+Na]+ 380.05632 189.0
[M-H]- 356.05982 188.8
[M+NH4]+ 375.10092 193.8
[M+K]+ 396.03026 184.3
[M+H-H2O]+ 340.06436 173.2
[M+HCOO]- 402.06530 196.0
[M+CH3COO]- 416.08095 209.3
[M+Na-2H]- 378.04177 177.7
[M]+ 357.06655 184.2
[M]- 357.06765 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.