CID 3090203

3-[(2-nitrophenyl)amino]propanoic acid

Structural Information

Molecular Formula
C9H10N2O4
SMILES
C1=CC=C(C(=C1)NCCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O4/c12-9(13)5-6-10-7-3-1-2-4-8(7)11(14)15/h1-4,10H,5-6H2,(H,12,13)
InChIKey
WXDJJDQJGGOPIT-UHFFFAOYSA-N
Compound name
3-(2-nitroanilino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

39
Patents

210.06406 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07134 141.3
[M+Na]+ 233.05328 146.9
[M-H]- 209.05678 143.7
[M+NH4]+ 228.09788 158.0
[M+K]+ 249.02722 141.2
[M+H-H2O]+ 193.06132 139.6
[M+HCOO]- 255.06226 166.2
[M+CH3COO]- 269.07791 179.6
[M+Na-2H]- 231.03873 148.5
[M]+ 210.06351 139.3
[M]- 210.06461 139.3
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