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
1
Annotation Hits

11
References

295
Patents

188.08372 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.09100 138.4
[M+Na]+ 211.07294 145.2
[M-H]- 187.07644 144.9
[M+NH4]+ 206.11754 157.9
[M+K]+ 227.04688 142.4
[M+H-H2O]+ 171.08098 131.9
[M+HCOO]- 233.08192 160.0
[M+CH3COO]- 247.09757 181.7
[M+Na-2H]- 209.05839 143.3
[M]+ 188.08317 134.7
[M]- 188.08427 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