CID 2883971

2-(1-benzyl-2,5-dioxo-pyrrolidin-3-ylsulfanyl)-benzoic acid

Structural Information

Molecular Formula
C18H15NO4S
SMILES
C1C(C(=O)N(C1=O)CC2=CC=CC=C2)SC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C18H15NO4S/c20-16-10-15(24-14-9-5-4-8-13(14)18(22)23)17(21)19(16)11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,22,23)
InChIKey
FPQBGNKSJQDCDX-UHFFFAOYSA-N
Compound name
2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

341.07217 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.07945 178.3
[M+Na]+ 364.06139 185.9
[M-H]- 340.06489 185.9
[M+NH4]+ 359.10599 191.7
[M+K]+ 380.03533 180.5
[M+H-H2O]+ 324.06943 170.5
[M+HCOO]- 386.07037 193.3
[M+CH3COO]- 400.08602 205.8
[M+Na-2H]- 362.04684 175.4
[M]+ 341.07162 179.8
[M]- 341.07272 179.8
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.