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]+ 179.087816 126.6
[M+Na]+ 201.069758 130.8
[M-H]- 177.073264 127.2
[M+NH4]+ 196.114363 146.2
[M+K]+ 217.043698 133.5
[M+H-H2O]+ 161.077800 121.3
[M+HCOO]- 223.078741 142.7
[M+CH3COO]- 237.094391 179.0
[M+Na-2H]- 199.055206 130.2
[M]+ 178.07999142 117.1
[M]- 178.08108858 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.