CID 1714937

1213-42-9

Structural Information

Molecular Formula

C₁₁H₁₅NO₄S

SMILES

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

InChI

InChI=1S/C11H15NO4S/c1-9-4-6-10(7-5-9)17(15,16)12-8-2-3-11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)

InChIKey

QCMWSRRLJGMSQP-UHFFFAOYSA-N

Compound name

4-[(4-methylphenyl)sulfonylamino]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 13
Patents: 257.07217 Da
Monoisotopic Mass: 1.1
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]+	258.07945	155.2
[M+Na]+	280.06139	161.7
[M-H]-	256.06489	157.3
[M+NH4]+	275.10599	171.3
[M+K]+	296.03533	158.3
[M+H-H2O]+	240.06943	148.9
[M+HCOO]-	302.07037	172.0
[M+CH3COO]-	316.08602	191.6
[M+Na-2H]-	278.04684	158.2
[M]+	257.07162	158.0
[M]-	257.07272	158.0

Literature stripe

literature stripe

Patent stripe

patents stripe