CID 139022734

3,3-difluorocycloheptan-1-one

Structural Information

Molecular Formula
C7H10F2O
SMILES
C1CCC(CC(=O)C1)(F)F
InChI
InChI=1S/C7H10F2O/c8-7(9)4-2-1-3-6(10)5-7/h1-5H2
InChIKey
YKYRLTULYKGDAT-UHFFFAOYSA-N
Compound name
3,3-difluorocycloheptan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

148.06998 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.077256 118.6
[M+Na]+ 171.059198 123.8
[M-H]- 147.062704 120.6
[M+NH4]+ 166.103803 140.1
[M+K]+ 187.033138 126.3
[M+H-H2O]+ 131.067240 113.3
[M+HCOO]- 193.068181 137.1
[M+CH3COO]- 207.083831 176.0
[M+Na-2H]- 169.044646 124.3
[M]+ 148.06943142 109.6
[M]- 148.07052858 109.6
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.