CID 75098

1-methoxy-1,3-cyclohexadiene

Structural Information

Molecular Formula

C₇H₁₀O

SMILES

COC1=CC=CCC1

InChI

InChI=1S/C7H10O/c1-8-7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3

InChIKey

LNRUJSUKKBJFOM-UHFFFAOYSA-N

Compound name

1-methoxycyclohexa-1,3-diene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 368
Patents: 110.073166 Da
Monoisotopic Mass: 1.9
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]+	111.08044	119.4
[M+Na]+	133.06238	126.6
[M-H]-	109.06589	123.0
[M+NH4]+	128.10699	142.3
[M+K]+	149.03632	126.2
[M+H-H2O]+	93.070426	114.3
[M+HCOO]-	155.07137	143.5
[M+CH3COO]-	169.08702	167.7
[M+Na-2H]-	131.04783	127.9
[M]+	110.07262	118.6
[M]-	110.07371	118.6

Literature stripe

literature stripe

Patent stripe

patents stripe