CID 138039789

5,5-difluoro-2-methylcycloheptan-1-one

Structural Information

Molecular Formula
C8H12F2O
SMILES
CC1CCC(CCC1=O)(F)F
InChI
InChI=1S/C8H12F2O/c1-6-2-4-8(9,10)5-3-7(6)11/h6H,2-5H2,1H3
InChIKey
UWHHCNXCAWSWGY-UHFFFAOYSA-N
Compound name
5,5-difluoro-2-methylcycloheptan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

162.08562 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.09290 121.7
[M+Na]+ 185.07484 127.4
[M-H]- 161.07834 123.9
[M+NH4]+ 180.11944 143.0
[M+K]+ 201.04878 129.9
[M+H-H2O]+ 145.08288 116.6
[M+HCOO]- 207.08382 139.9
[M+CH3COO]- 221.09947 179.9
[M+Na-2H]- 183.06029 126.4
[M]+ 162.08507 113.5
[M]- 162.08617 113.5
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.