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

54
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

literature stripe

Patent stripe

patents stripe