CID 64521510

3-(3,4-difluorophenyl)cyclohexan-1-one

Structural Information

Molecular Formula
C12H12F2O
SMILES
C1CC(CC(=O)C1)C2=CC(=C(C=C2)F)F
InChI
InChI=1S/C12H12F2O/c13-11-5-4-9(7-12(11)14)8-2-1-3-10(15)6-8/h4-5,7-8H,1-3,6H2
InChIKey
ZEYZNMXQNJUPIH-UHFFFAOYSA-N
Compound name
3-(3,4-difluorophenyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.08562 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.09290 142.4
[M+Na]+ 233.07484 150.0
[M-H]- 209.07834 146.4
[M+NH4]+ 228.11944 161.2
[M+K]+ 249.04878 146.3
[M+H-H2O]+ 193.08288 134.1
[M+HCOO]- 255.08382 161.4
[M+CH3COO]- 269.09947 187.0
[M+Na-2H]- 231.06029 145.2
[M]+ 210.08507 136.1
[M]- 210.08617 136.1
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.