CID 69474439

Schembl5521616

Structural Information

Molecular Formula
C9H10O6
SMILES
COC(=O)C1CC(=O)C(CC1=O)C(=O)O
InChI
InChI=1S/C9H10O6/c1-15-9(14)5-3-6(10)4(8(12)13)2-7(5)11/h4-5H,2-3H2,1H3,(H,12,13)
InChIKey
OKBPRRVWDAPNCC-UHFFFAOYSA-N
Compound name
4-methoxycarbonyl-2,5-dioxocyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

214.04774 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.055016 138.8
[M+Na]+ 237.036958 145.8
[M-H]- 213.040464 141.1
[M+NH4]+ 232.081563 156.7
[M+K]+ 253.010898 145.6
[M+H-H2O]+ 197.045000 133.9
[M+HCOO]- 259.045941 157.6
[M+CH3COO]- 273.061591 183.8
[M+Na-2H]- 235.022406 139.7
[M]+ 214.04719142 138.4
[M]- 214.04828858 138.4
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

patents stripe