CID 31568

Mercaptoethyl caproate

Structural Information

Molecular Formula

C₈H₁₆O₂S

SMILES

CCCCCC(=O)OCCS

InChI

InChI=1S/C8H16O2S/c1-2-3-4-5-8(9)10-6-7-11/h11H,2-7H2,1H3

InChIKey

LSZCIZOHKPPEJD-UHFFFAOYSA-N

Compound name

2-sulfanylethyl hexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 133
Patents: 176.0871 Da
Monoisotopic Mass: 2.3
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]+	177.09438	139.4
[M+Na]+	199.07632	145.9
[M-H]-	175.07982	139.6
[M+NH4]+	194.12092	160.3
[M+K]+	215.05026	144.8
[M+H-H2O]+	159.08436	134.2
[M+HCOO]-	221.08530	156.8
[M+CH3COO]-	235.10095	180.3
[M+Na-2H]-	197.06177	140.8
[M]+	176.08655	145.0
[M]-	176.08765	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe