CID 1121560

N-(2,3-dimethylphenyl)-n-(phenylsulfonyl)glycine

Structural Information

Molecular Formula

C₁₆H₁₇NO₄S

SMILES

CC1=C(C(=CC=C1)N(CC(=O)O)S(=O)(=O)C2=CC=CC=C2)C

InChI

InChI=1S/C16H17NO4S/c1-12-7-6-10-15(13(12)2)17(11-16(18)19)22(20,21)14-8-4-3-5-9-14/h3-10H,11H2,1-2H3,(H,18,19)

InChIKey

BEIQAVSPWGNCMX-UHFFFAOYSA-N

Compound name

2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 319.08783 Da
Monoisotopic Mass: 3.0
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]+	320.095106	171.0
[M+Na]+	342.077048	177.7
[M-H]-	318.080554	177.9
[M+NH4]+	337.121653	185.1
[M+K]+	358.050988	174.5
[M+H-H2O]+	302.085090	163.4
[M+HCOO]-	364.086031	188.2
[M+CH3COO]-	378.101681	207.0
[M+Na-2H]-	340.062496	173.3
[M]+	319.08728142	174.9
[M]-	319.08837858	174.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.