CID 21114140

5-(methylsulfanyl)pentanoic acid

Structural Information

Molecular Formula

C₆H₁₂O₂S

SMILES

CSCCCCC(=O)O

InChI

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

InChIKey

ANODPCBOJOJJDK-UHFFFAOYSA-N

Compound name

5-methylsulfanylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 94
Patents: 148.0558 Da
Monoisotopic Mass: 1.2
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]+	149.06308	130.9
[M+Na]+	171.04502	137.6
[M-H]-	147.04852	129.9
[M+NH4]+	166.08962	152.0
[M+K]+	187.01896	136.1
[M+H-H2O]+	131.05306	126.2
[M+HCOO]-	193.05400	147.3
[M+CH3COO]-	207.06965	172.2
[M+Na-2H]-	169.03047	132.7
[M]+	148.05525	133.8
[M]-	148.05635	133.8

Literature stripe

literature stripe

Patent stripe

patents stripe