CID 53723115

N-propanoyltaurine

Structural Information

Molecular Formula

C₅H₁₁NO₄S

SMILES

CCC(=O)NCCS(=O)(=O)O

InChI

InChI=1S/C5H11NO4S/c1-2-5(7)6-3-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)

InChIKey

CIPJBOMLFKUUEH-UHFFFAOYSA-N

Compound name

2-(propanoylamino)ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 181.04088 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]+	182.04816	135.7
[M+Na]+	204.03010	142.5
[M-H]-	180.03360	134.8
[M+NH4]+	199.07470	154.9
[M+K]+	220.00404	141.1
[M+H-H2O]+	164.03814	130.8
[M+HCOO]-	226.03908	152.6
[M+CH3COO]-	240.05473	176.1
[M+Na-2H]-	202.01555	139.3
[M]+	181.04033	138.2
[M]-	181.04143	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe