CID 6482363

5-hydroxy-2,2,6,6-tetramethyl-4-(2-phenylacetyl)cyclohex-4-ene-1,3-dione

Structural Information

Molecular Formula
C18H20O4
SMILES
CC1(C(=C(C(=O)C(C1=O)(C)C)C(=O)CC2=CC=CC=C2)O)C
InChI
InChI=1S/C18H20O4/c1-17(2)14(20)13(15(21)18(3,4)16(17)22)12(19)10-11-8-6-5-7-9-11/h5-9,20H,10H2,1-4H3
InChIKey
ZGTKGISZGUXUDX-UHFFFAOYSA-N
Compound name
5-hydroxy-2,2,6,6-tetramethyl-4-(2-phenylacetyl)cyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.13617 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.14345 163.7
[M+Na]+ 323.12539 173.1
[M-H]- 299.12889 170.1
[M+NH4]+ 318.16999 182.8
[M+K]+ 339.09933 170.0
[M+H-H2O]+ 283.13343 158.6
[M+HCOO]- 345.13437 182.8
[M+CH3COO]- 359.15002 204.2
[M+Na-2H]- 321.11084 165.8
[M]+ 300.13562 165.6
[M]- 300.13672 165.6
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

No patent data available for this compound.