CID 101265

3,5-difluorobenzoic acid

Structural Information

Molecular Formula
C7H4F2O2
SMILES
C1=C(C=C(C=C1F)F)C(=O)O
InChI
InChI=1S/C7H4F2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
InChIKey
GONAVIHGXFBTOZ-UHFFFAOYSA-N
Compound name
3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

1662
Patents

158.01793 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.02521 124.3
[M+Na]+ 181.00715 134.2
[M-H]- 157.01065 124.9
[M+NH4]+ 176.05175 144.9
[M+K]+ 196.98109 131.9
[M+H-H2O]+ 141.01519 117.8
[M+HCOO]- 203.01613 145.6
[M+CH3COO]- 217.03178 174.4
[M+Na-2H]- 178.99260 129.4
[M]+ 158.01738 121.7
[M]- 158.01848 121.7
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