CID 16228507

2-ethanesulfonamidopropanoic acid

Structural Information

Molecular Formula

C₅H₁₁NO₄S

SMILES

CCS(=O)(=O)NC(C)C(=O)O

InChI

InChI=1S/C5H11NO4S/c1-3-11(9,10)6-4(2)5(7)8/h4,6H,3H2,1-2H3,(H,7,8)

InChIKey

GAUFCGISNUXEDT-UHFFFAOYSA-N

Compound name

2-(ethylsulfonylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 181.04088 Da
Monoisotopic Mass: -0.3
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]+	182.048156	135.4
[M+Na]+	204.030098	141.8
[M-H]-	180.033604	134.5
[M+NH4]+	199.074703	154.4
[M+K]+	220.004038	140.9
[M+H-H2O]+	164.038140	130.6
[M+HCOO]-	226.039081	151.3
[M+CH3COO]-	240.054731	177.7
[M+Na-2H]-	202.015546	137.9
[M]+	181.04033142	137.4
[M]-	181.04142858	137.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe