CID 99166

3,4-difluorobenzoic acid

Structural Information

Molecular Formula
C7H4F2O2
SMILES
C1=CC(=C(C=C1C(=O)O)F)F
InChI
InChI=1S/C7H4F2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
InChIKey
FPENCTDAQQQKNY-UHFFFAOYSA-N
Compound name
3,4-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

1850
Patents

158.01793 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.025206 124.3
[M+Na]+ 181.007148 134.2
[M-H]- 157.010654 124.9
[M+NH4]+ 176.051753 144.9
[M+K]+ 196.981088 131.9
[M+H-H2O]+ 141.015190 117.8
[M+HCOO]- 203.016131 145.6
[M+CH3COO]- 217.031781 174.4
[M+Na-2H]- 178.992596 129.4
[M]+ 158.01738142 121.7
[M]- 158.01847858 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