CID 3014646

4-cyclohexene-1,3-dione, 5-hydroxy-2,2,6,6-tetramethyl-4-(1-oxo-3-phenylpropyl)-

Structural Information

Molecular Formula
C19H22O4
SMILES
CC1(C(=C(C(=O)C(C1=O)(C)C)C(=O)CCC2=CC=CC=C2)O)C
InChI
InChI=1S/C19H22O4/c1-18(2)15(21)14(16(22)19(3,4)17(18)23)13(20)11-10-12-8-6-5-7-9-12/h5-9,21H,10-11H2,1-4H3
InChIKey
KUWGTESSHWPSOB-UHFFFAOYSA-N
Compound name
5-hydroxy-2,2,6,6-tetramethyl-4-(3-phenylpropanoyl)cyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

31
Patents

314.1518 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15908 168.2
[M+Na]+ 337.14102 177.1
[M-H]- 313.14452 174.4
[M+NH4]+ 332.18562 186.7
[M+K]+ 353.11496 173.8
[M+H-H2O]+ 297.14906 162.9
[M+HCOO]- 359.15000 187.0
[M+CH3COO]- 373.16565 207.1
[M+Na-2H]- 335.12647 169.8
[M]+ 314.15125 170.4
[M]- 314.15235 170.4
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