CID 329113

6-mercaptohexanoic acid

Structural Information

Molecular Formula

C₆H₁₂O₂S

SMILES

C(CCC(=O)O)CCS

InChI

InChI=1S/C6H12O2S/c7-6(8)4-2-1-3-5-9/h9H,1-5H2,(H,7,8)

InChIKey

CMNQZZPAVNBESS-UHFFFAOYSA-N

Compound name

6-sulfanylhexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1493
Patents: 148.0558 Da
Monoisotopic Mass: 0.6
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	131.9
[M+Na]+	171.04502	140.9
[M+NH4]+	166.08962	139.6
[M+K]+	187.01896	134.1
[M-H]-	147.04852	130.7
[M+Na-2H]-	169.03047	134.0
[M]+	148.05525	133.0
[M]-	148.05635	133.0

Literature stripe

literature stripe

Patent stripe

patents stripe