CID 125198

S-propylcysteine

Structural Information

Molecular Formula

C₆H₁₃NO₂S

SMILES

CCCSCC(C(=O)O)N

InChI

InChI=1S/C6H13NO2S/c1-2-3-10-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)

InChIKey

WAAGBMYUYFBZIW-UHFFFAOYSA-N

Compound name

2-amino-3-propylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 25
References: 147
Patents: 163.0667 Da
Monoisotopic Mass: -1.8
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]+	164.07398	135.7
[M+Na]+	186.05592	142.7
[M+NH4]+	181.10052	142.6
[M+K]+	202.02986	137.4
[M-H]-	162.05942	134.2
[M+Na-2H]-	184.04137	136.7
[M]+	163.06615	136.3
[M]-	163.06725	136.3

Literature stripe

literature stripe

Patent stripe

patents stripe