CID 98466

17572-39-3

Structural Information

Molecular Formula
C19H24O6
SMILES
CCOC(=O)C1C(C(C(CC1=O)(C)O)C(=O)OCC)C2=CC=CC=C2
InChI
InChI=1S/C19H24O6/c1-4-24-17(21)15-13(20)11-19(3,23)16(18(22)25-5-2)14(15)12-9-7-6-8-10-12/h6-10,14-16,23H,4-5,11H2,1-3H3
InChIKey
VDLSNXQRYWSHGB-UHFFFAOYSA-N
Compound name
diethyl 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

2
Patents

348.1573 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.16458 178.9
[M+Na]+ 371.14652 184.3
[M-H]- 347.15002 183.8
[M+NH4]+ 366.19112 193.3
[M+K]+ 387.12046 182.7
[M+H-H2O]+ 331.15456 172.3
[M+HCOO]- 393.15550 195.5
[M+CH3COO]- 407.17115 210.6
[M+Na-2H]- 369.13197 177.8
[M]+ 348.15675 180.9
[M]- 348.15785 180.9
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