CID 730136

5-(4-fluorophenyl)cyclohexane-1,3-dione

Structural Information

Molecular Formula
C12H11FO2
SMILES
C1C(CC(=O)CC1=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C12H11FO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7H2
InChIKey
LBTLJACXBCUFEF-UHFFFAOYSA-N
Compound name
5-(4-fluorophenyl)cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

206.07431 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.081586 141.0
[M+Na]+ 229.063528 148.8
[M-H]- 205.067034 146.5
[M+NH4]+ 224.108133 160.0
[M+K]+ 245.037468 145.6
[M+H-H2O]+ 189.071570 133.7
[M+HCOO]- 251.072511 161.6
[M+CH3COO]- 265.088161 185.5
[M+Na-2H]- 227.048976 144.6
[M]+ 206.07376142 136.7
[M]- 206.07485858 136.7
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

patents stripe