CID 222477

Propanoic acid, 3-(propylthio)-, ammonium salt

Structural Information

Molecular Formula

C₆H₁₂O₂S

SMILES

CCCSCCC(=O)O

InChI

InChI=1S/C6H12O2S/c1-2-4-9-5-3-6(7)8/h2-5H2,1H3,(H,7,8)

InChIKey

HQKDXOBEABPTGW-UHFFFAOYSA-N

Compound name

3-propylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 148.0558 Da
Monoisotopic Mass: 1.3
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]+	149.063076	130.9
[M+Na]+	171.045018	137.6
[M-H]-	147.048524	129.9
[M+NH4]+	166.089623	152.0
[M+K]+	187.018958	136.1
[M+H-H2O]+	131.053060	126.2
[M+HCOO]-	193.054001	147.3
[M+CH3COO]-	207.069651	172.2
[M+Na-2H]-	169.030466	132.7
[M]+	148.05525142	133.8
[M]-	148.05634858	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe