CID 89774

M-cyclohexen-1-yltoluene

Structural Information

Molecular Formula

C₁₃H₁₆

SMILES

CC1=CC(=CC=C1)C2=CCCCC2

InChI

InChI=1S/C13H16/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h5-7,9-10H,2-4,8H2,1H3

InChIKey

WDIJGRJAKSMZRV-UHFFFAOYSA-N

Compound name

1-(cyclohexen-1-yl)-3-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 172.1252 Da
Monoisotopic Mass: 4.9
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]+	173.13248	137.4
[M+Na]+	195.11442	143.4
[M-H]-	171.11792	143.7
[M+NH4]+	190.15902	157.6
[M+K]+	211.08836	140.3
[M+H-H2O]+	155.12246	130.8
[M+HCOO]-	217.12340	159.4
[M+CH3COO]-	231.13905	180.9
[M+Na-2H]-	193.09987	143.5
[M]+	172.12465	133.7
[M]-	172.12575	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe