CID 536987

3-mercaptohexyl hexanoate

Structural Information

Molecular Formula

C₁₂H₂₄O₂S

SMILES

CCCCCC(=O)OCCC(CCC)S

InChI

InChI=1S/C12H24O2S/c1-3-5-6-8-12(13)14-10-9-11(15)7-4-2/h11,15H,3-10H2,1-2H3

InChIKey

KVXKOWZLYWBURN-UHFFFAOYSA-N

Compound name

3-sulfanylhexyl hexanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 55
Patents: 232.1497 Da
Monoisotopic Mass: 4.0
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]+	233.15698	157.8
[M+Na]+	255.13892	162.2
[M-H]-	231.14242	157.3
[M+NH4]+	250.18352	176.4
[M+K]+	271.11286	160.6
[M+H-H2O]+	215.14696	151.9
[M+HCOO]-	277.14790	172.8
[M+CH3COO]-	291.16355	193.1
[M+Na-2H]-	253.12437	156.0
[M]+	232.14915	164.2
[M]-	232.15025	164.2

Literature stripe

literature stripe

Patent stripe

patents stripe