CID 11788469

Hexanoic acid, 6-mercapto-, methyl ester

Structural Information

Molecular Formula

C₇H₁₄O₂S

SMILES

COC(=O)CCCCCS

InChI

InChI=1S/C7H14O2S/c1-9-7(8)5-3-2-4-6-10/h10H,2-6H2,1H3

InChIKey

SJWMQRJTNFZGFV-UHFFFAOYSA-N

Compound name

methyl 6-sulfanylhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 37
Patents: 162.07146 Da
Monoisotopic Mass: 1.4
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]+	163.07874	134.9
[M+Na]+	185.06068	141.8
[M-H]-	161.06418	135.3
[M+NH4]+	180.10528	156.4
[M+K]+	201.03462	141.0
[M+H-H2O]+	145.06872	129.9
[M+HCOO]-	207.06966	152.6
[M+CH3COO]-	221.08531	177.3
[M+Na-2H]-	183.04613	136.8
[M]+	162.07091	140.1
[M]-	162.07201	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe