CID 282133

4-amino-3,5-difluorobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

173.02884 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.036116 129.3
[M+Na]+ 196.018058 139.1
[M-H]- 172.021564 129.6
[M+NH4]+ 191.062663 148.8
[M+K]+ 211.991998 136.5
[M+H-H2O]+ 156.026100 122.5
[M+HCOO]- 218.027041 150.9
[M+CH3COO]- 232.042691 179.9
[M+Na-2H]- 194.003506 132.7
[M]+ 173.02829142 125.2
[M]- 173.02938858 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

No literature data available for this compound.

Patent stripe

patents stripe