CID 222480

Ammonium 3-(pentylthio)propanoate

Structural Information

Molecular Formula

C₈H₁₆O₂S

SMILES

CCCCCSCCC(=O)O

InChI

InChI=1S/C8H16O2S/c1-2-3-4-6-11-7-5-8(9)10/h2-7H2,1H3,(H,9,10)

InChIKey

GHSWLGUUCRYSIR-UHFFFAOYSA-N

Compound name

3-pentylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 176.0871 Da
Monoisotopic Mass: 2.2
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]+	177.09438	139.8
[M+Na]+	199.07632	145.7
[M-H]-	175.07982	138.4
[M+NH4]+	194.12092	159.8
[M+K]+	215.05026	143.6
[M+H-H2O]+	159.08436	134.7
[M+HCOO]-	221.08530	155.6
[M+CH3COO]-	235.10095	178.3
[M+Na-2H]-	197.06177	140.6
[M]+	176.08655	143.5
[M]-	176.08765	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe