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

4
Annotation Hits: 0
References: 47
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	157.7
[M+Na]+	255.13892	165.8
[M+NH4]+	250.18352	164.7
[M+K]+	271.11286	158.0
[M-H]-	231.14242	156.6
[M+Na-2H]-	253.12437	158.6
[M]+	232.14915	158.8
[M]-	232.15025	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe