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 172.0
[M+Na]+ 343.11520 182.2
[M+NH4]+ 338.15980 178.5
[M+K]+ 359.08914 176.5
[M-H]- 319.11870 172.9
[M+Na-2H]- 341.10065 176.8
[M]+ 320.12543 173.5
[M]- 320.12653 173.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe