CID 518810

3-mercaptohexyl acetate

Structural Information

Molecular Formula

C₈H₁₆O₂S

SMILES

CCCC(CCOC(=O)C)S

InChI

InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3

InChIKey

JUCARGIKESIVLB-UHFFFAOYSA-N

Compound name

3-sulfanylhexyl acetate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 34
References: 1705
Patents: 176.0871 Da
Monoisotopic Mass: 2.1
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]+	177.094376	139.8
[M+Na]+	199.076318	145.9
[M-H]-	175.079824	140.0
[M+NH4]+	194.120923	160.6
[M+K]+	215.050258	145.3
[M+H-H2O]+	159.084360	134.6
[M+HCOO]-	221.085301	156.0
[M+CH3COO]-	235.100951	181.1
[M+Na-2H]-	197.061766	139.9
[M]+	176.08655142	144.7
[M]-	176.08764858	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe