CID 158613

Benzoic acid, 2-(3-thiazolidinylcarbonyl)-, sodium salt

Structural Information

Molecular Formula

C₁₁H₁₁NO₃S

SMILES

C1CSCN1C(=O)C2=CC=CC=C2C(=O)O

InChI

InChI=1S/C11H11NO3S/c13-10(12-5-6-16-7-12)8-3-1-2-4-9(8)11(14)15/h1-4H,5-7H2,(H,14,15)

InChIKey

XVAYJUBRRZOANH-UHFFFAOYSA-N

Compound name

2-(1,3-thiazolidine-3-carbonyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 91
Patents: 237.04596 Da
Monoisotopic Mass: 1.4
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]+	238.05324	151.5
[M+Na]+	260.03518	161.1
[M+NH4]+	255.07978	158.8
[M+K]+	276.00912	156.5
[M-H]-	236.03868	152.8
[M+Na-2H]-	258.02063	155.9
[M]+	237.04541	153.4
[M]-	237.04651	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe