CID 83854869

5-(1,1-difluoroethyl)-2-fluorobenzoic acid

Structural Information

Molecular Formula
C9H7F3O2
SMILES
CC(C1=CC(=C(C=C1)F)C(=O)O)(F)F
InChI
InChI=1S/C9H7F3O2/c1-9(11,12)5-2-3-7(10)6(4-5)8(13)14/h2-4H,1H3,(H,13,14)
InChIKey
TUJWAZJEAZLOSC-UHFFFAOYSA-N
Compound name
5-(1,1-difluoroethyl)-2-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.03981 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.047086 136.3
[M+Na]+ 227.029028 145.7
[M-H]- 203.032534 135.4
[M+NH4]+ 222.073633 155.0
[M+K]+ 243.002968 143.0
[M+H-H2O]+ 187.037070 129.0
[M+HCOO]- 249.038011 154.3
[M+CH3COO]- 263.053661 183.6
[M+Na-2H]- 225.014476 140.4
[M]+ 204.03926142 132.6
[M]- 204.04035858 132.6
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.