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 151.5
[M+Na]+ 275.05261 157.5
[M-H]- 251.05611 156.3
[M+NH4]+ 270.09721 167.2
[M+K]+ 291.02655 156.7
[M+H-H2O]+ 235.06065 146.1
[M+HCOO]- 297.06159 168.8
[M+CH3COO]- 311.07724 187.9
[M+Na-2H]- 273.03806 151.3
[M]+ 252.06284 149.9
[M]- 252.06394 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.