CID 4059880

2,2,8,8-tetramethyl-5-phenyl-nonane-3,7-dione

Structural Information

Molecular Formula
C19H28O2
SMILES
CC(C)(C)C(=O)CC(CC(=O)C(C)(C)C)C1=CC=CC=C1
InChI
InChI=1S/C19H28O2/c1-18(2,3)16(20)12-15(13-17(21)19(4,5)6)14-10-8-7-9-11-14/h7-11,15H,12-13H2,1-6H3
InChIKey
OUFAKYJGILQUSX-UHFFFAOYSA-N
Compound name
2,2,8,8-tetramethyl-5-phenylnonane-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.20892 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.216196 170.7
[M+Na]+ 311.198138 174.8
[M-H]- 287.201644 173.5
[M+NH4]+ 306.242743 186.5
[M+K]+ 327.172078 172.8
[M+H-H2O]+ 271.206180 165.0
[M+HCOO]- 333.207121 186.8
[M+CH3COO]- 347.222771 205.6
[M+Na-2H]- 309.183586 172.0
[M]+ 288.20837142 172.9
[M]- 288.20946858 172.9
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

No patent data available for this compound.