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

32
Patents

206.07431 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.08159 141.0
[M+Na]+ 229.06353 148.8
[M-H]- 205.06703 146.5
[M+NH4]+ 224.10813 160.0
[M+K]+ 245.03747 145.6
[M+H-H2O]+ 189.07157 133.7
[M+HCOO]- 251.07251 161.6
[M+CH3COO]- 265.08816 185.5
[M+Na-2H]- 227.04898 144.6
[M]+ 206.07376 136.7
[M]- 206.07486 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