CID 144394

Allyl sec-butyl sulfide

Structural Information

Molecular Formula

C₇H₁₄S

SMILES

CCC(C)SCC=C

InChI

InChI=1S/C7H14S/c1-4-6-8-7(3)5-2/h4,7H,1,5-6H2,2-3H3

InChIKey

QLCUOCVKHIAUIL-UHFFFAOYSA-N

Compound name

2-prop-2-enylsulfanylbutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 130.08162 Da
Monoisotopic Mass: 2.8
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]+	131.08890	127.5
[M+Na]+	153.07084	134.5
[M-H]-	129.07434	128.1
[M+NH4]+	148.11544	150.3
[M+K]+	169.04478	133.0
[M+H-H2O]+	113.07888	123.0
[M+HCOO]-	175.07982	144.7
[M+CH3COO]-	189.09547	174.2
[M+Na-2H]-	151.05629	129.3
[M]+	130.08107	130.0
[M]-	130.08217	130.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe