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]+ 289.21620 170.7
[M+Na]+ 311.19814 174.8
[M-H]- 287.20164 173.5
[M+NH4]+ 306.24274 186.5
[M+K]+ 327.17208 172.8
[M+H-H2O]+ 271.20618 165.0
[M+HCOO]- 333.20712 186.8
[M+CH3COO]- 347.22277 205.6
[M+Na-2H]- 309.18359 172.0
[M]+ 288.20837 172.9
[M]- 288.20947 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.