CID 69151200

2,2-difluorocyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C7H10F2O2
SMILES
C1CCC(C(C1)C(=O)O)(F)F
InChI
InChI=1S/C7H10F2O2/c8-7(9)4-2-1-3-5(7)6(10)11/h5H,1-4H2,(H,10,11)
InChIKey
PBKMJGYFCYLGLD-UHFFFAOYSA-N
Compound name
2,2-difluorocyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

164.06488 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.072156 131.0
[M+Na]+ 187.054098 137.6
[M-H]- 163.057604 130.4
[M+NH4]+ 182.098703 152.7
[M+K]+ 203.028038 136.3
[M+H-H2O]+ 147.062140 125.2
[M+HCOO]- 209.063081 147.8
[M+CH3COO]- 223.078731 173.9
[M+Na-2H]- 185.039546 134.8
[M]+ 164.06433142 123.8
[M]- 164.06542858 123.8
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