CID 16637148

5,5-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]cyclohexane-1,3-dione

Structural Information

Molecular Formula
C17H20O3
SMILES
CC1=CC=C(C=C1)C(=O)CC2C(=O)CC(CC2=O)(C)C
InChI
InChI=1S/C17H20O3/c1-11-4-6-12(7-5-11)14(18)8-13-15(19)9-17(2,3)10-16(13)20/h4-7,13H,8-10H2,1-3H3
InChIKey
IGQXCNOHYWKSRS-UHFFFAOYSA-N
Compound name
5,5-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.14124 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.148516 160.1
[M+Na]+ 295.130458 167.5
[M-H]- 271.133964 166.9
[M+NH4]+ 290.175063 178.6
[M+K]+ 311.104398 164.5
[M+H-H2O]+ 255.138500 153.9
[M+HCOO]- 317.139441 179.4
[M+CH3COO]- 331.155091 200.9
[M+Na-2H]- 293.115906 161.2
[M]+ 272.14069142 159.6
[M]- 272.14178858 159.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.