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]+ 273.14852 160.1
[M+Na]+ 295.13046 167.5
[M-H]- 271.13396 166.9
[M+NH4]+ 290.17506 178.6
[M+K]+ 311.10440 164.5
[M+H-H2O]+ 255.13850 153.9
[M+HCOO]- 317.13944 179.4
[M+CH3COO]- 331.15509 200.9
[M+Na-2H]- 293.11591 161.2
[M]+ 272.14069 159.6
[M]- 272.14179 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.