CID 590445

4703-33-7

Structural Information

Molecular Formula

C₁₂H₁₇NO₄S₂

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(CCSC)C(=O)O

InChI

InChI=1S/C12H17NO4S2/c1-9-3-5-10(6-4-9)19(16,17)13-11(12(14)15)7-8-18-2/h3-6,11,13H,7-8H2,1-2H3,(H,14,15)

InChIKey

WURIPAYKVUIDHJ-UHFFFAOYSA-N

Compound name

2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 28
Patents: 303.0599 Da
Monoisotopic Mass: 1.9
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]+	304.06718	166.0
[M+Na]+	326.04912	171.1
[M-H]-	302.05262	167.2
[M+NH4]+	321.09372	180.0
[M+K]+	342.02306	166.3
[M+H-H2O]+	286.05716	159.4
[M+HCOO]-	348.05810	175.5
[M+CH3COO]-	362.07375	200.0
[M+Na-2H]-	324.03457	166.2
[M]+	303.05935	169.2
[M]-	303.06045	169.2

Literature stripe

literature stripe

Patent stripe

patents stripe