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

38
Patents

178.08054 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.087816 134.9
[M+Na]+ 201.069758 141.6
[M-H]- 177.073264 135.6
[M+NH4]+ 196.114363 156.8
[M+K]+ 217.043698 141.0
[M+H-H2O]+ 161.077800 128.7
[M+HCOO]- 223.078741 152.9
[M+CH3COO]- 237.094391 178.9
[M+Na-2H]- 199.055206 138.7
[M]+ 178.07999142 129.9
[M]- 178.08108858 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