CID 21251957

2-amino-3-nitro-5-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H5F3N2O4
SMILES
C1=C(C=C(C(=C1C(=O)O)N)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C8H5F3N2O4/c9-8(10,11)3-1-4(7(14)15)6(12)5(2-3)13(16)17/h1-2H,12H2,(H,14,15)
InChIKey
GGLXUJWJTSSOIL-UHFFFAOYSA-N
Compound name
2-amino-3-nitro-5-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

250.02014 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.02742 141.9
[M+Na]+ 273.00936 150.4
[M-H]- 249.01286 140.8
[M+NH4]+ 268.05396 157.2
[M+K]+ 288.98330 143.8
[M+H-H2O]+ 233.01740 138.7
[M+HCOO]- 295.01834 161.8
[M+CH3COO]- 309.03399 186.1
[M+Na-2H]- 270.99481 147.0
[M]+ 250.01959 135.2
[M]- 250.02069 135.2
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