CID 3079925

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

Structural Information

Molecular Formula

C₁₀H₂₀O₂S

SMILES

CCCCCCCSCCC(=O)O

InChI

InChI=1S/C10H20O2S/c1-2-3-4-5-6-8-13-9-7-10(11)12/h2-9H2,1H3,(H,11,12)

InChIKey

KKEBOHMFBHZYCW-UHFFFAOYSA-N

Compound name

3-heptylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 204.11841 Da
Monoisotopic Mass: 3.2
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]+	205.12569	149.0
[M+Na]+	227.10763	157.2
[M+NH4]+	222.15223	156.1
[M+K]+	243.08157	149.4
[M-H]-	203.11113	147.6
[M+Na-2H]-	225.09308	150.1
[M]+	204.11786	150.0
[M]-	204.11896	150.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe