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]+ 287.164176 164.7
[M+Na]+ 309.146118 171.7
[M-H]- 285.149624 171.3
[M+NH4]+ 304.190723 182.6
[M+K]+ 325.120058 168.4
[M+H-H2O]+ 269.154160 158.3
[M+HCOO]- 331.155101 183.7
[M+CH3COO]- 345.170751 203.9
[M+Na-2H]- 307.131566 165.2
[M]+ 286.15635142 164.5
[M]- 286.15744858 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.