CID 138174

7-methylcycloheptatriene

Structural Information

Molecular Formula

C₈H₁₀

SMILES

CC1C=CC=CC=C1

InChI

InChI=1S/C8H10/c1-8-6-4-2-3-5-7-8/h2-8H,1H3

InChIKey

OQWAEQHNVGGBHL-UHFFFAOYSA-N

Compound name

7-methylcyclohepta-1,3,5-triene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 35
Patents: 106.07825 Da
Monoisotopic Mass: 3.0
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]+	107.085526	114.1
[M+Na]+	129.067468	119.9
[M-H]-	105.070974	118.9
[M+NH4]+	124.112073	135.6
[M+K]+	145.041408	122.9
[M+H-H2O]+	89.075510	110.4
[M+HCOO]-	151.076451	138.1
[M+CH3COO]-	165.092101	171.2
[M+Na-2H]-	127.052916	122.8
[M]+	106.07770142	110.6
[M]-	106.07879858	110.6

Literature stripe

literature stripe

Patent stripe

patents stripe