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]+ 253.07067 153.4
[M+Na]+ 275.05261 161.7
[M+NH4]+ 270.09721 158.4
[M+K]+ 291.02655 161.7
[M-H]- 251.05611 154.2
[M+Na-2H]- 273.03806 154.9
[M]+ 252.06284 154.2
[M]- 252.06394 154.2
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.