CID 318241

2654-72-0

Structural Information

Molecular Formula
C8H8O4
SMILES
CC1=C(C(=O)C(=C(C1=O)O)C)O
InChI
InChI=1S/C8H8O4/c1-3-5(9)7(11)4(2)8(12)6(3)10/h9,12H,1-2H3
InChIKey
KUEWMDGIKQRIQQ-UHFFFAOYSA-N
Compound name
2,5-dihydroxy-3,6-dimethylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

168.04225 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04953 128.3
[M+Na]+ 191.03147 139.3
[M-H]- 167.03497 130.8
[M+NH4]+ 186.07607 148.5
[M+K]+ 207.00541 137.2
[M+H-H2O]+ 151.03951 124.2
[M+HCOO]- 213.04045 150.0
[M+CH3COO]- 227.05610 176.1
[M+Na-2H]- 189.01692 131.9
[M]+ 168.04170 129.1
[M]- 168.04280 129.1
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.