CID 122423559

3-(methylthio)-decanal

Structural Information

Molecular Formula

C₁₁H₂₂OS

SMILES

CCCCCCCC(CC=O)SC

InChI

InChI=1S/C11H22OS/c1-3-4-5-6-7-8-11(13-2)9-10-12/h10-11H,3-9H2,1-2H3

InChIKey

WZRMFIROSHXUJB-UHFFFAOYSA-N

Compound name

3-methylsulfanyldecanal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 49
Patents: 202.13913 Da
Monoisotopic Mass: 3.8
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]+	203.14641	149.2
[M+Na]+	225.12835	154.4
[M-H]-	201.13185	148.9
[M+NH4]+	220.17295	169.1
[M+K]+	241.10229	152.2
[M+H-H2O]+	185.13639	143.6
[M+HCOO]-	247.13733	165.3
[M+CH3COO]-	261.15298	188.1
[M+Na-2H]-	223.11380	149.0
[M]+	202.13858	154.6
[M]-	202.13968	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe