CID 84767535

2,2-difluorocycloheptane-1-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.08054 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.08782 126.6
[M+Na]+ 201.06976 130.8
[M-H]- 177.07326 127.2
[M+NH4]+ 196.11436 146.2
[M+K]+ 217.04370 133.5
[M+H-H2O]+ 161.07780 121.3
[M+HCOO]- 223.07874 142.7
[M+CH3COO]- 237.09439 179.0
[M+Na-2H]- 199.05521 130.2
[M]+ 178.07999 117.1
[M]- 178.08109 117.1
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.