CID 3064724

Chf 1210

Structural Information

Molecular Formula

C₁₂H₁₁NO₄S

SMILES

C1CSC(=O)C1NC(=O)C2=CC=CC=C2C(=O)O

InChI

InChI=1S/C12H11NO4S/c14-10(13-9-5-6-18-12(9)17)7-3-1-2-4-8(7)11(15)16/h1-4,9H,5-6H2,(H,13,14)(H,15,16)

InChIKey

GXSYIWLCGRIIHE-UHFFFAOYSA-N

Compound name

2-[(2-oxothiolan-3-yl)carbamoyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 265.0409 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]+	266.048176	157.9
[M+Na]+	288.030118	163.8
[M-H]-	264.033624	163.4
[M+NH4]+	283.074723	175.3
[M+K]+	304.004058	160.7
[M+H-H2O]+	248.038160	151.8
[M+HCOO]-	310.039101	174.5
[M+CH3COO]-	324.054751	192.0
[M+Na-2H]-	286.015566	156.6
[M]+	265.04035142	157.2
[M]-	265.04144858	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe