CID 70345

4-amino-2,3,5,6-tetrafluorobenzoic acid

Structural Information

Molecular Formula
C7H3F4NO2
SMILES
C1(=C(C(=C(C(=C1F)F)N)F)F)C(=O)O
InChI
InChI=1S/C7H3F4NO2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H2,(H,13,14)
InChIKey
WTNSXWSOTDBWOR-UHFFFAOYSA-N
Compound name
4-amino-2,3,5,6-tetrafluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

469
Patents

209.01 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.01728 134.0
[M+Na]+ 231.99922 145.7
[M-H]- 208.00272 132.2
[M+NH4]+ 227.04382 152.4
[M+K]+ 247.97316 142.2
[M+H-H2O]+ 192.00726 125.7
[M+HCOO]- 254.00820 153.3
[M+CH3COO]- 268.02385 188.2
[M+Na-2H]- 229.98467 134.8
[M]+ 209.00945 128.1
[M]- 209.01055 128.1
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