CID 373458

Nsc649815

Structural Information

Molecular Formula
C18H22O3
SMILES
CC1=CC=C(C=C1)C(=O)CCC2C(=O)CC(CC2=O)(C)C
InChI
InChI=1S/C18H22O3/c1-12-4-6-13(7-5-12)15(19)9-8-14-16(20)10-18(2,3)11-17(14)21/h4-7,14H,8-11H2,1-3H3
InChIKey
AUKOOOYPMOEFSP-UHFFFAOYSA-N
Compound name
5,5-dimethyl-2-[3-(4-methylphenyl)-3-oxopropyl]cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.1569 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.16418 164.7
[M+Na]+ 309.14612 171.7
[M-H]- 285.14962 171.3
[M+NH4]+ 304.19072 182.6
[M+K]+ 325.12006 168.4
[M+H-H2O]+ 269.15416 158.3
[M+HCOO]- 331.15510 183.7
[M+CH3COO]- 345.17075 203.9
[M+Na-2H]- 307.13157 165.2
[M]+ 286.15635 164.5
[M]- 286.15745 164.5
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.