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]+ 301.143446 163.7
[M+Na]+ 323.125388 173.1
[M-H]- 299.128894 170.1
[M+NH4]+ 318.169993 182.8
[M+K]+ 339.099328 170.0
[M+H-H2O]+ 283.133430 158.6
[M+HCOO]- 345.134371 182.8
[M+CH3COO]- 359.150021 204.2
[M+Na-2H]- 321.110836 165.8
[M]+ 300.13562142 165.6
[M]- 300.13671858 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.