CID 266802

42908-33-8

Structural Information

Molecular Formula

C₁₀H₁₃NO₄S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NCCC(=O)O

InChI

InChI=1S/C10H13NO4S/c1-8-2-4-9(5-3-8)16(14,15)11-7-6-10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13)

InChIKey

PPDKUGSOVUQARL-UHFFFAOYSA-N

Compound name

3-[(4-methylphenyl)sulfonylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 119
Patents: 243.05653 Da
Monoisotopic Mass: 0.7
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]+	244.06381	152.3
[M+Na]+	266.04575	161.4
[M+NH4]+	261.09035	158.2
[M+K]+	282.01969	155.8
[M-H]-	242.04925	151.9
[M+Na-2H]-	264.03120	156.2
[M]+	243.05598	153.6
[M]-	243.05708	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe