CID 527445

3-mercaptohexanal

Structural Information

Molecular Formula

SMILES

CCCC(CC=O)S

InChI

InChI=1S/C6H12OS/c1-2-3-6(8)4-5-7/h5-6,8H,2-4H2,1H3

InChIKey

MMODARXIJRCRGL-UHFFFAOYSA-N

Compound name

3-sulfanylhexanal

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 3
References: 64
Patents: 132.06088 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]+	133.068156	126.8
[M+Na]+	155.050098	134.0
[M-H]-	131.053604	127.4
[M+NH4]+	150.094703	149.4
[M+K]+	171.024038	133.2
[M+H-H2O]+	115.058140	122.1
[M+HCOO]-	177.059081	144.4
[M+CH3COO]-	191.074731	173.1
[M+Na-2H]-	153.035546	129.1
[M]+	132.06033142	130.2
[M]-	132.06142858	130.2

Literature stripe

literature stripe

Patent stripe

patents stripe