CID 568962

5-phenylcyclohexane-1,3-dione

Structural Information

Molecular Formula
C12H12O2
SMILES
C1C(CC(=O)CC1=O)C2=CC=CC=C2
InChI
InChI=1S/C12H12O2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKey
UPPYKNLSSLIIAZ-UHFFFAOYSA-N
Compound name
5-phenylcyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

312
Patents

188.08372 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.090996 138.4
[M+Na]+ 211.072938 145.2
[M-H]- 187.076444 144.9
[M+NH4]+ 206.117543 157.9
[M+K]+ 227.046878 142.4
[M+H-H2O]+ 171.080980 131.9
[M+HCOO]- 233.081921 160.0
[M+CH3COO]- 247.097571 181.7
[M+Na-2H]- 209.058386 143.3
[M]+ 188.08317142 134.7
[M]- 188.08426858 134.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe