CID 12339

Butyl methyl sulfide

Structural Information

Molecular Formula

C₅H₁₂S

SMILES

CCCCSC

InChI

InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3

InChIKey

WCXXISMIJBRDQK-UHFFFAOYSA-N

Compound name

1-methylsulfanylbutane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 14
References: 6631
Patents: 104.06597 Da
Monoisotopic Mass: 2.1
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]+	105.07325	119.3
[M+Na]+	127.05519	127.1
[M-H]-	103.05869	120.1
[M+NH4]+	122.09979	143.3
[M+K]+	143.02913	126.4
[M+H-H2O]+	87.063230	115.1
[M+HCOO]-	149.06417	138.0
[M+CH3COO]-	163.07982	168.4
[M+Na-2H]-	125.04064	123.3
[M]+	104.06542	122.3
[M]-	104.06652	122.3

Literature stripe

literature stripe

Patent stripe

patents stripe