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
2
Annotation Hits

1
References

62
Patents

168.04225 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.