CID 321309

50827-57-1

Structural Information

Molecular Formula

C₈H₈O₄

SMILES

COC1=CC(=O)C=C(C1=O)CO

InChI

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

InChIKey

PXEBZHWTQGYVCO-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 53
Patents: 168.04225 Da
Monoisotopic Mass: -0.6
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	131.6
[M+Na]+	191.03147	143.7
[M+NH4]+	186.07607	138.8
[M+K]+	207.00541	138.9
[M-H]-	167.03497	132.0
[M+Na-2H]-	189.01692	136.5
[M]+	168.04170	133.2
[M]-	168.04280	133.2

Literature stripe

literature stripe

Patent stripe

patents stripe