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

11
Patents

159.04958 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.05686 124.2
[M+Na]+ 182.03880 134.9
[M-H]- 158.04230 125.7
[M+NH4]+ 177.08340 145.1
[M+K]+ 198.01274 131.7
[M+H-H2O]+ 142.04684 112.4
[M+HCOO]- 204.04778 140.7
[M+CH3COO]- 218.06343 188.8
[M+Na-2H]- 180.02425 129.6
[M]+ 159.04903 114.4
[M]- 159.05013 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