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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	321.133256	169.8
[M+Na]+	343.115198	176.2
[M-H]-	319.118704	175.2
[M+NH4]+	338.159803	185.4
[M+K]+	359.089138	174.9
[M+H-H2O]+	303.123240	163.6
[M+HCOO]-	365.124181	187.2
[M+CH3COO]-	379.139831	204.7
[M+Na-2H]-	341.100646	169.8
[M]+	320.12543142	171.1
[M]-	320.12652858	171.1

Literature stripe

literature stripe

Patent stripe

patents stripe