CID 84716361

3-(difluoromethyl)cyclohexan-1-one

Structural Information

Molecular Formula
C7H10F2O
SMILES
C1CC(CC(=O)C1)C(F)F
InChI
InChI=1S/C7H10F2O/c8-7(9)5-2-1-3-6(10)4-5/h5,7H,1-4H2
InChIKey
AOXSKWSBHVVGMI-UHFFFAOYSA-N
Compound name
3-(difluoromethyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

148.06998 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.07726 127.5
[M+Na]+ 171.05920 133.6
[M-H]- 147.06270 128.0
[M+NH4]+ 166.10380 148.6
[M+K]+ 187.03314 132.5
[M+H-H2O]+ 131.06724 120.7
[M+HCOO]- 193.06818 145.6
[M+CH3COO]- 207.08383 175.0
[M+Na-2H]- 169.04465 130.7
[M]+ 148.06943 120.4
[M]- 148.07053 120.4
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