CID 4418508

1,5-dimethoxy-1,4-cyclohexadiene

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

COC1=CCC=C(C1)OC

InChI

InChI=1S/C8H12O2/c1-9-7-4-3-5-8(6-7)10-2/h4-5H,3,6H2,1-2H3

InChIKey

MDBSJHGNFNKPTA-UHFFFAOYSA-N

Compound name

1,5-dimethoxycyclohexa-1,4-diene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 43
Patents: 140.08372 Da
Monoisotopic Mass: 1.5
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]+	141.09100	126.7
[M+Na]+	163.07294	134.4
[M-H]-	139.07644	130.5
[M+NH4]+	158.11754	148.6
[M+K]+	179.04688	134.2
[M+H-H2O]+	123.08098	121.4
[M+HCOO]-	185.08192	150.7
[M+CH3COO]-	199.09757	173.8
[M+Na-2H]-	161.05839	133.9
[M]+	140.08317	128.1
[M]-	140.08427	128.1

Literature stripe

literature stripe

Patent stripe

patents stripe