CID 75480559

1-(difluoromethyl)cyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C8H12F2O2
SMILES
C1CCC(CC1)(C(F)F)C(=O)O
InChI
InChI=1S/C8H12F2O2/c9-6(10)8(7(11)12)4-2-1-3-5-8/h6H,1-5H2,(H,11,12)
InChIKey
SJBBIXFGRIPQOY-UHFFFAOYSA-N
Compound name
1-(difluoromethyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.08054 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.08782 136.8
[M+Na]+ 201.06976 141.8
[M-H]- 177.07326 135.6
[M+NH4]+ 196.11436 157.5
[M+K]+ 217.04370 140.7
[M+H-H2O]+ 161.07780 130.6
[M+HCOO]- 223.07874 152.2
[M+CH3COO]- 237.09439 176.7
[M+Na-2H]- 199.05521 139.4
[M]+ 178.07999 128.9
[M]- 178.08109 128.9
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

No patent data available for this compound.