CID 3076261

130598-06-0

Structural Information

Molecular Formula
C12H12O6
SMILES
C1C(C(C(CC1=O)C(=O)O)C(=O)O)C2=CC=CO2
InChI
InChI=1S/C12H12O6/c13-6-4-7(9-2-1-3-18-9)10(12(16)17)8(5-6)11(14)15/h1-3,7-8,10H,4-5H2,(H,14,15)(H,16,17)
InChIKey
RLBGCGZFKPFZGO-UHFFFAOYSA-N
Compound name
3-(furan-2-yl)-5-oxocyclohexane-1,2-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.06339 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.070666 151.5
[M+Na]+ 275.052608 157.5
[M-H]- 251.056114 156.3
[M+NH4]+ 270.097213 167.2
[M+K]+ 291.026548 156.7
[M+H-H2O]+ 235.060650 146.1
[M+HCOO]- 297.061591 168.8
[M+CH3COO]- 311.077241 187.9
[M+Na-2H]- 273.038056 151.3
[M]+ 252.06284142 149.9
[M]- 252.06393858 149.9
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.