CID 715629

2-(3,4-dimethylbenzenesulfonamido)acetic acid

Structural Information

Molecular Formula

C₁₀H₁₃NO₄S

SMILES

CC1=C(C=C(C=C1)S(=O)(=O)NCC(=O)O)C

InChI

InChI=1S/C10H13NO4S/c1-7-3-4-9(5-8(7)2)16(14,15)11-6-10(12)13/h3-5,11H,6H2,1-2H3,(H,12,13)

InChIKey

WPAMAJNYVFMPDV-UHFFFAOYSA-N

Compound name

2-[(3,4-dimethylphenyl)sulfonylamino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 243.05653 Da
Monoisotopic Mass: 1.2
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]+	244.063806	150.1
[M+Na]+	266.045748	157.9
[M-H]-	242.049254	152.8
[M+NH4]+	261.090353	167.1
[M+K]+	282.019688	154.8
[M+H-H2O]+	226.053790	144.3
[M+HCOO]-	288.054731	167.2
[M+CH3COO]-	302.070381	189.8
[M+Na-2H]-	264.031196	153.0
[M]+	243.05598142	153.0
[M]-	243.05707858	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.