CID 6291329

Nsc649814

Structural Information

Molecular Formula
C19H22O3
SMILES
CC1(CC(=O)C(C(=O)C1)CCC(=O)/C=C/C2=CC=CC=C2)C
InChI
InChI=1S/C19H22O3/c1-19(2)12-17(21)16(18(22)13-19)11-10-15(20)9-8-14-6-4-3-5-7-14/h3-9,16H,10-13H2,1-2H3/b9-8+
InChIKey
IPJMVZXOKIXITO-CMDGGOBGSA-N
Compound name
5,5-dimethyl-2-[(E)-3-oxo-5-phenylpent-4-enyl]cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.1569 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.16418 169.3
[M+Na]+ 321.14612 175.3
[M-H]- 297.14962 175.4
[M+NH4]+ 316.19072 186.4
[M+K]+ 337.12006 171.1
[M+H-H2O]+ 281.15416 162.5
[M+HCOO]- 343.15510 188.2
[M+CH3COO]- 357.17075 204.2
[M+Na-2H]- 319.13157 169.9
[M]+ 298.15635 168.3
[M]- 298.15745 168.3
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.