CID 124286301

3-(difluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid

Structural Information

Molecular Formula
C7H8F2O2
SMILES
C1C2(CC1(C2)C(=O)O)C(F)F
InChI
InChI=1S/C7H8F2O2/c8-4(9)6-1-7(2-6,3-6)5(10)11/h4H,1-3H2,(H,10,11)
InChIKey
HKQXPYGSYCIQDS-UHFFFAOYSA-N
Compound name
3-(difluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

162.04924 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.05652 157.2
[M+Na]+ 185.03846 161.0
[M-H]- 161.04196 157.7
[M+NH4]+ 180.08306 163.0
[M+K]+ 201.01240 166.3
[M+H-H2O]+ 145.04650 143.7
[M+HCOO]- 207.04744 166.7
[M+CH3COO]- 221.06309 205.1
[M+Na-2H]- 183.02391 161.0
[M]+ 162.04869 178.9
[M]- 162.04979 178.9
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

patents stripe