CID 362749

59724-70-8

Structural Information

Molecular Formula

C₉H₁₀ClNO₄S

SMILES

CC(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)Cl

InChI

InChI=1S/C9H10ClNO4S/c1-6(9(12)13)11-16(14,15)8-4-2-7(10)3-5-8/h2-6,11H,1H3,(H,12,13)

InChIKey

SGHZTBDKKOKWDI-UHFFFAOYSA-N

Compound name

2-[(4-chlorophenyl)sulfonylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 14
Patents: 263.0019 Da
Monoisotopic Mass: 1.5
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]+	264.00918	150.8
[M+Na]+	285.99112	158.5
[M-H]-	261.99462	153.6
[M+NH4]+	281.03572	167.5
[M+K]+	301.96506	154.5
[M+H-H2O]+	245.99916	146.3
[M+HCOO]-	308.00010	162.8
[M+CH3COO]-	322.01575	190.2
[M+Na-2H]-	283.97657	153.6
[M]+	263.00135	154.4
[M]-	263.00245	154.4

Literature stripe

literature stripe

Patent stripe

patents stripe