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

21
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 134.2
[M+Na]+ 209.03846 142.7
[M-H]- 185.04196 134.4
[M+NH4]+ 204.08306 153.4
[M+K]+ 225.01240 140.4
[M+H-H2O]+ 169.04650 127.7
[M+HCOO]- 231.04744 153.3
[M+CH3COO]- 245.06309 179.6
[M+Na-2H]- 207.02391 139.6
[M]+ 186.04869 131.3
[M]- 186.04979 131.3
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