CID 22268717

2-amino-3,4,5-trifluorobenzoic acid

Structural Information

Molecular Formula
C7H4F3NO2
SMILES
C1=C(C(=C(C(=C1F)F)F)N)C(=O)O
InChI
InChI=1S/C7H4F3NO2/c8-3-1-2(7(12)13)6(11)5(10)4(3)9/h1H,11H2,(H,12,13)
InChIKey
SSLDKXORXLCJBF-UHFFFAOYSA-N
Compound name
2-amino-3,4,5-trifluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

191.01941 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.026686 131.6
[M+Na]+ 214.008628 142.4
[M-H]- 190.012134 130.8
[M+NH4]+ 209.053233 150.6
[M+K]+ 229.982568 139.3
[M+H-H2O]+ 174.016670 124.0
[M+HCOO]- 236.017611 152.1
[M+CH3COO]- 250.033261 184.0
[M+Na-2H]- 211.994076 133.7
[M]+ 191.01886142 126.6
[M]- 191.01995858 126.6
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