CID 146677403

3-mercaptodecanal

Structural Information

Molecular Formula

C₁₀H₂₀OS

SMILES

CCCCCCCC(CC=O)S

InChI

InChI=1S/C10H20OS/c1-2-3-4-5-6-7-10(12)8-9-11/h9-10,12H,2-8H2,1H3

InChIKey

DLYFTLLHGRPIFM-UHFFFAOYSA-N

Compound name

3-sulfanyldecanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 188.12349 Da
Monoisotopic Mass: 3.4
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]+	189.13077	144.8
[M+Na]+	211.11271	150.3
[M-H]-	187.11621	144.6
[M+NH4]+	206.15731	165.2
[M+K]+	227.08665	148.4
[M+H-H2O]+	171.12075	139.3
[M+HCOO]-	233.12169	161.2
[M+CH3COO]-	247.13734	185.1
[M+Na-2H]-	209.09816	145.0
[M]+	188.12294	149.7
[M]-	188.12404	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe