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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	266.084546	160.7
[M+Na]+	288.066488	166.3
[M-H]-	264.069994	164.4
[M+NH4]+	283.111093	177.1
[M+K]+	304.040428	163.0
[M+H-H2O]+	248.074530	153.9
[M+HCOO]-	310.075471	174.5
[M+CH3COO]-	324.091121	190.0
[M+Na-2H]-	286.051936	158.5
[M]+	265.07672142	160.4
[M]-	265.07781858	160.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.