CID 14365661

Methyl 4,4-difluorocyclohexanecarboxylate

Structural Information

Molecular Formula
C8H12F2O2
SMILES
COC(=O)C1CCC(CC1)(F)F
InChI
InChI=1S/C8H12F2O2/c1-12-7(11)6-2-4-8(9,10)5-3-6/h6H,2-5H2,1H3
InChIKey
XHYGYNWRARNCHL-UHFFFAOYSA-N
Compound name
methyl 4,4-difluorocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

178.08054 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.08782 134.9
[M+Na]+ 201.06976 141.6
[M-H]- 177.07326 135.6
[M+NH4]+ 196.11436 156.8
[M+K]+ 217.04370 141.0
[M+H-H2O]+ 161.07780 128.7
[M+HCOO]- 223.07874 152.9
[M+CH3COO]- 237.09439 178.9
[M+Na-2H]- 199.05521 138.7
[M]+ 178.07999 129.9
[M]- 178.08109 129.9
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