CID 158613

Nesosteine

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

3
Annotation Hits: 8
References: 90
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]+	238.053236	151.8
[M+Na]+	260.035178	158.4
[M-H]-	236.038684	156.0
[M+NH4]+	255.079783	169.5
[M+K]+	276.009118	155.5
[M+H-H2O]+	220.043220	145.4
[M+HCOO]-	282.044161	166.3
[M+CH3COO]-	296.059811	184.1
[M+Na-2H]-	258.020626	150.7
[M]+	237.04541142	150.9
[M]-	237.04650858	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe