CID 53784984

2-(1,1-difluoroethyl)benzoic acid

Structural Information

Molecular Formula
C9H8F2O2
SMILES
CC(C1=CC=CC=C1C(=O)O)(F)F
InChI
InChI=1S/C9H8F2O2/c1-9(10,11)7-5-3-2-4-6(7)8(12)13/h2-5H,1H3,(H,12,13)
InChIKey
DXVYQPFJNAMVLH-UHFFFAOYSA-N
Compound name
2-(1,1-difluoroethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

186.04924 Da
Monoisotopic Mass

1.3
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

literature stripe

Patent stripe

patents stripe