CID 76146

2880-58-2

Structural Information

Molecular Formula

C₇H₆O₃

SMILES

COC1=CC(=O)C=CC1=O

InChI

InChI=1S/C7H6O3/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,1H3

InChIKey

ZJKWJHONFFKJHG-UHFFFAOYSA-N

Compound name

2-methoxycyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 12
References: 1845
Patents: 138.0317 Da
Monoisotopic Mass: -0.1
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]+	139.03898	121.2
[M+Na]+	161.02092	130.9
[M-H]-	137.02442	125.7
[M+NH4]+	156.06552	143.3
[M+K]+	176.99486	130.2
[M+H-H2O]+	121.02896	116.3
[M+HCOO]-	183.02990	146.2
[M+CH3COO]-	197.04555	172.2
[M+Na-2H]-	159.00637	128.4
[M]+	138.03115	122.8
[M]-	138.03225	122.8

Literature stripe

literature stripe

Patent stripe

patents stripe