CID 56776458

2-cyano-4,4-difluorocyclohexanone

Structural Information

Molecular Formula
C7H7F2NO
SMILES
C1CC(CC(C1=O)C#N)(F)F
InChI
InChI=1S/C7H7F2NO/c8-7(9)2-1-6(11)5(3-7)4-10/h5H,1-3H2
InChIKey
WLHNLGVPTGIFAJ-UHFFFAOYSA-N
Compound name
5,5-difluoro-2-oxocyclohexane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

159.04958 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.056856 124.2
[M+Na]+ 182.038798 134.9
[M-H]- 158.042304 125.7
[M+NH4]+ 177.083403 145.1
[M+K]+ 198.012738 131.7
[M+H-H2O]+ 142.046840 112.4
[M+HCOO]- 204.047781 140.7
[M+CH3COO]- 218.063431 188.8
[M+Na-2H]- 180.024246 129.6
[M]+ 159.04903142 114.4
[M]- 159.05012858 114.4
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