CID 4463825

2-methylallyl o-tolyl sulfide

Structural Information

Molecular Formula

C₁₁H₁₄S

SMILES

CC1=CC=CC=C1SCC(=C)C

InChI

InChI=1S/C11H14S/c1-9(2)8-12-11-7-5-4-6-10(11)3/h4-7H,1,8H2,2-3H3

InChIKey

WYFUEFDXMJETLM-UHFFFAOYSA-N

Compound name

1-methyl-2-(2-methylprop-2-enylsulfanyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 178.08162 Da
Monoisotopic Mass: 4.1
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]+	179.08890	137.0
[M+Na]+	201.07084	144.8
[M-H]-	177.07434	140.9
[M+NH4]+	196.11544	158.0
[M+K]+	217.04478	141.4
[M+H-H2O]+	161.07888	131.5
[M+HCOO]-	223.07982	154.8
[M+CH3COO]-	237.09547	182.4
[M+Na-2H]-	199.05629	139.0
[M]+	178.08107	138.9
[M]-	178.08217	138.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe