CID 59569079

4-(difluoromethyl)cyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C8H12F2O2
SMILES
C1CC(CCC1C(F)F)C(=O)O
InChI
InChI=1S/C8H12F2O2/c9-7(10)5-1-3-6(4-2-5)8(11)12/h5-7H,1-4H2,(H,11,12)
InChIKey
YYQCHCJHDZCDSW-UHFFFAOYSA-N
Compound name
4-(difluoromethyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

178.08054 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.08782 136.0
[M+Na]+ 201.06976 141.1
[M-H]- 177.07326 134.9
[M+NH4]+ 196.11436 155.0
[M+K]+ 217.04370 139.7
[M+H-H2O]+ 161.07780 129.2
[M+HCOO]- 223.07874 151.5
[M+CH3COO]- 237.09439 178.3
[M+Na-2H]- 199.05521 136.9
[M]+ 178.07999 128.3
[M]- 178.08109 128.3
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