CID 71356951

3-(acetylsulfanyl)hexanal

Structural Information

Molecular Formula

C₈H₁₄O₂S

SMILES

CCCC(CC=O)SC(=O)C

InChI

InChI=1S/C8H14O2S/c1-3-4-8(5-6-9)11-7(2)10/h6,8H,3-5H2,1-2H3

InChIKey

OQUGQLWJRJXLOV-UHFFFAOYSA-N

Compound name

S-(1-oxohexan-3-yl) ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 46
Patents: 174.07146 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]+	175.07874	138.4
[M+Na]+	197.06068	144.8
[M-H]-	173.06418	138.7
[M+NH4]+	192.10528	159.2
[M+K]+	213.03462	143.7
[M+H-H2O]+	157.06872	133.4
[M+HCOO]-	219.06966	154.9
[M+CH3COO]-	233.08531	180.2
[M+Na-2H]-	195.04613	138.6
[M]+	174.07091	142.7
[M]-	174.07201	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe