CID 11573

3-methyl-1-cyclohexene

Structural Information

Molecular Formula

C₇H₁₂

SMILES

CC1CCCC=C1

InChI

InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3

InChIKey

UZPWKTCMUADILM-UHFFFAOYSA-N

Compound name

3-methylcyclohexene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 6725
Patents: 96.0939 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]+	97.101176	118.1
[M+Na]+	119.083118	124.2
[M-H]-	95.086624	121.4
[M+NH4]+	114.127723	141.4
[M+K]+	135.057058	123.6
[M+H-H2O]+	79.091160	113.2
[M+HCOO]-	141.092101	140.5
[M+CH3COO]-	155.107751	166.2
[M+Na-2H]-	117.068566	125.6
[M]+	96.09335142	114.4
[M]-	96.09444858	114.4

Literature stripe

literature stripe

Patent stripe

patents stripe