CID 2341518

721406-67-3

Structural Information

Molecular Formula
C13H15NO3S
SMILES
C1CCN(C1)C(=O)CSC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C13H15NO3S/c15-12(14-7-3-4-8-14)9-18-11-6-2-1-5-10(11)13(16)17/h1-2,5-6H,3-4,7-9H2,(H,16,17)
InChIKey
DTRQEZHZWYPZCM-UHFFFAOYSA-N
Compound name
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

265.07727 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.08455 160.7
[M+Na]+ 288.06649 166.3
[M-H]- 264.06999 164.4
[M+NH4]+ 283.11109 177.1
[M+K]+ 304.04043 163.0
[M+H-H2O]+ 248.07453 153.9
[M+HCOO]- 310.07547 174.5
[M+CH3COO]- 324.09112 190.0
[M+Na-2H]- 286.05194 158.5
[M]+ 265.07672 160.4
[M]- 265.07782 160.4
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.