CID 177794849

3-(1,1-difluoroethyl)-5-fluorobenzoic acid

Structural Information

Molecular Formula
C9H7F3O2
SMILES
CC(C1=CC(=CC(=C1)C(=O)O)F)(F)F
InChI
InChI=1S/C9H7F3O2/c1-9(11,12)6-2-5(8(13)14)3-7(10)4-6/h2-4H,1H3,(H,13,14)
InChIKey
GXWPCDZLLCSQAU-UHFFFAOYSA-N
Compound name
3-(1,1-difluoroethyl)-5-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]+ 205.04709 136.3
[M+Na]+ 227.02903 145.7
[M-H]- 203.03253 135.4
[M+NH4]+ 222.07363 155.0
[M+K]+ 243.00297 143.0
[M+H-H2O]+ 187.03707 129.0
[M+HCOO]- 249.03801 154.3
[M+CH3COO]- 263.05366 183.6
[M+Na-2H]- 225.01448 140.4
[M]+ 204.03926 132.6
[M]- 204.04036 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.