CID 5080761

Isoamyl p-tolyl sulfide

Structural Information

Molecular Formula

C₁₂H₁₈S

SMILES

CC1=CC=C(C=C1)SCCC(C)C

InChI

InChI=1S/C12H18S/c1-10(2)8-9-13-12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3

InChIKey

SCWPKLOLCMTYRH-UHFFFAOYSA-N

Compound name

1-methyl-4-(3-methylbutylsulfanyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 194.11292 Da
Monoisotopic Mass: 4.5
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]+	195.12020	142.7
[M+Na]+	217.10214	149.8
[M-H]-	193.10564	146.4
[M+NH4]+	212.14674	163.2
[M+K]+	233.07608	146.7
[M+H-H2O]+	177.11018	136.9
[M+HCOO]-	239.11112	159.9
[M+CH3COO]-	253.12677	186.3
[M+Na-2H]-	215.08759	144.2
[M]+	194.11237	145.7
[M]-	194.11347	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe