CID 2764344

3-((2-nitro-4-(trifluoromethyl)phenyl)amino)propanoic acid

Structural Information

Molecular Formula
C10H9F3N2O4
SMILES
C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])NCCC(=O)O
InChI
InChI=1S/C10H9F3N2O4/c11-10(12,13)6-1-2-7(8(5-6)15(18)19)14-4-3-9(16)17/h1-2,5,14H,3-4H2,(H,16,17)
InChIKey
FRTPACJKQFUDEY-UHFFFAOYSA-N
Compound name
3-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

278.05145 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.05873 151.5
[M+Na]+ 301.04067 158.2
[M-H]- 277.04417 150.1
[M+NH4]+ 296.08527 165.7
[M+K]+ 317.01461 151.4
[M+H-H2O]+ 261.04871 147.6
[M+HCOO]- 323.04965 171.3
[M+CH3COO]- 337.06530 191.7
[M+Na-2H]- 299.02612 157.3
[M]+ 278.05090 146.1
[M]- 278.05200 146.1
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