CID 68924675

4-(1,1-difluoroethyl)benzoic acid

Structural Information

Molecular Formula
C9H8F2O2
SMILES
CC(C1=CC=C(C=C1)C(=O)O)(F)F
InChI
InChI=1S/C9H8F2O2/c1-9(10,11)7-4-2-6(3-5-7)8(12)13/h2-5H,1H3,(H,12,13)
InChIKey
JYOQPEQDJAOTAU-UHFFFAOYSA-N
Compound name
4-(1,1-difluoroethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

186.04924 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.05652 139.8
[M+Na]+ 209.03846 149.8
[M+NH4]+ 204.08306 146.0
[M+K]+ 225.01240 145.3
[M-H]- 185.04196 137.4
[M+Na-2H]- 207.02391 144.4
[M]+ 186.04869 140.3
[M]- 186.04979 140.3
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