CID 78006

1-methyl-1,4-cyclohexadiene

Structural Information

Molecular Formula

C₇H₁₀

SMILES

CC1=CCC=CC1

InChI

InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,6H,4-5H2,1H3

InChIKey

QDXQAOGNBCOEQX-UHFFFAOYSA-N

Compound name

1-methylcyclohexa-1,4-diene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1568
Patents: 94.07825 Da
Monoisotopic Mass: 2.1
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]+	95.085526	116.8
[M+Na]+	117.06747	130.4
[M+NH4]+	112.11207	127.4
[M+K]+	133.04141	122.9
[M-H]-	93.070974	120.3
[M+Na-2H]-	115.05292	125.4
[M]+	94.077701	119.8
[M]-	94.078799	119.8

Literature stripe

literature stripe

Patent stripe

patents stripe