CID 823000

3-(4-chlorobenzenesulfonamido)propanoic acid

Structural Information

Molecular Formula

C₉H₁₀ClNO₄S

SMILES

C1=CC(=CC=C1S(=O)(=O)NCCC(=O)O)Cl

InChI

InChI=1S/C9H10ClNO4S/c10-7-1-3-8(4-2-7)16(14,15)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13)

InChIKey

LLOGDSQFNVFUAW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 263.0019 Da
Monoisotopic Mass: 1.0
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]+	264.009176	151.4
[M+Na]+	285.991118	159.4
[M-H]-	261.994624	154.1
[M+NH4]+	281.035723	168.2
[M+K]+	301.965058	154.8
[M+H-H2O]+	245.999160	146.7
[M+HCOO]-	308.000101	164.4
[M+CH3COO]-	322.015751	189.3
[M+Na-2H]-	283.976566	155.2
[M]+	263.00135142	155.5
[M]-	263.00244858	155.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe