CID 2863230

64681-98-7

Structural Information

Molecular Formula
C17H20O6
SMILES
CC1(CC(=O)C(C(C1C(=O)OC)C2=CC=CC=C2)C(=O)OC)O
InChI
InChI=1S/C17H20O6/c1-17(21)9-11(18)13(15(19)22-2)12(14(17)16(20)23-3)10-7-5-4-6-8-10/h4-8,12-14,21H,9H2,1-3H3
InChIKey
NRKXAVULMYQWDF-UHFFFAOYSA-N
Compound name
dimethyl 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

320.12598 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.13326 169.8
[M+Na]+ 343.11520 176.2
[M-H]- 319.11870 175.2
[M+NH4]+ 338.15980 185.4
[M+K]+ 359.08914 174.9
[M+H-H2O]+ 303.12324 163.6
[M+HCOO]- 365.12418 187.2
[M+CH3COO]- 379.13983 204.7
[M+Na-2H]- 341.10065 169.8
[M]+ 320.12543 171.1
[M]- 320.12653 171.1
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.