CID 2095452

744203-97-2

Structural Information

Molecular Formula

C₁₁H₁₂ClNO₄S

SMILES

C=CCN(CC(=O)O)S(=O)(=O)C1=CC=C(C=C1)Cl

InChI

InChI=1S/C11H12ClNO4S/c1-2-7-13(8-11(14)15)18(16,17)10-5-3-9(12)4-6-10/h2-6H,1,7-8H2,(H,14,15)

InChIKey

AZGQALIAMDAIST-UHFFFAOYSA-N

Compound name

2-[(4-chlorophenyl)sulfonyl-prop-2-enylamino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 289.01755 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]+	290.024826	158.8
[M+Na]+	312.006768	166.5
[M-H]-	288.010274	162.8
[M+NH4]+	307.051373	175.2
[M+K]+	327.980708	162.2
[M+H-H2O]+	272.014810	153.7
[M+HCOO]-	334.015751	172.0
[M+CH3COO]-	348.031401	197.7
[M+Na-2H]-	309.992216	161.1
[M]+	289.01700142	164.4
[M]-	289.01809858	164.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.