CID 182647

50827-56-0

Structural Information

Molecular Formula

C₈H₈O₄

SMILES

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

InChI

InChI=1S/C8H8O4/c1-12-8-3-6(10)5(4-9)2-7(8)11/h2-3,9H,4H2,1H3

InChIKey

KTTQYVYUXZOVEN-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-5-methoxycyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 168.04225 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]+	169.04953	129.0
[M+Na]+	191.03147	138.6
[M-H]-	167.03497	132.2
[M+NH4]+	186.07607	149.4
[M+K]+	207.00541	137.3
[M+H-H2O]+	151.03951	124.1
[M+HCOO]-	213.04045	152.3
[M+CH3COO]-	227.05610	176.0
[M+Na-2H]-	189.01692	134.4
[M]+	168.04170	130.9
[M]-	168.04280	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe