CID 735965

2-amino-4,5-difluorobenzoic acid

Structural Information

Molecular Formula
C7H5F2NO2
SMILES
C1=C(C(=CC(=C1F)F)N)C(=O)O
InChI
InChI=1S/C7H5F2NO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,10H2,(H,11,12)
InChIKey
DGOZIZVTANAGCA-UHFFFAOYSA-N
Compound name
2-amino-4,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

945
Patents

173.02884 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.03612 129.3
[M+Na]+ 196.01806 139.1
[M-H]- 172.02156 129.6
[M+NH4]+ 191.06266 148.8
[M+K]+ 211.99200 136.5
[M+H-H2O]+ 156.02610 122.5
[M+HCOO]- 218.02704 150.9
[M+CH3COO]- 232.04269 179.9
[M+Na-2H]- 194.00351 132.7
[M]+ 173.02829 125.2
[M]- 173.02939 125.2
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