CID 286365

65148-06-3

Structural Information

Molecular Formula

C₁₆H₁₇NO₄S

SMILES

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

InChI

InChI=1S/C16H17NO4S/c1-13-7-9-15(10-8-13)22(20,21)17(12-11-16(18)19)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,19)

InChIKey

SQAMMNMSZORLLO-UHFFFAOYSA-N

Compound name

3-(N-(4-methylphenyl)sulfonylanilino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 11
Patents: 319.08783 Da
Monoisotopic Mass: 2.5
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	171.6
[M+Na]+	342.077048	177.5
[M-H]-	318.080554	178.1
[M+NH4]+	337.121653	185.4
[M+K]+	358.050988	174.1
[M+H-H2O]+	302.085090	163.7
[M+HCOO]-	364.086031	188.8
[M+CH3COO]-	378.101681	205.7
[M+Na-2H]-	340.062496	174.4
[M]+	319.08728142	175.0
[M]-	319.08837858	175.0

Literature stripe

literature stripe

Patent stripe

patents stripe