CID 2779217

3-amino-3-(2-nitro-phenyl)-propionic acid

Structural Information

Molecular Formula
C9H10N2O4
SMILES
C1=CC=C(C(=C1)C(CC(=O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O4/c10-7(5-9(12)13)6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13)
InChIKey
XXBOYULKNZTOMN-UHFFFAOYSA-N
Compound name
3-amino-3-(2-nitrophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

772
Patents

210.06406 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07134 141.7
[M+Na]+ 233.05328 147.0
[M-H]- 209.05678 143.5
[M+NH4]+ 228.09788 158.0
[M+K]+ 249.02722 141.4
[M+H-H2O]+ 193.06132 140.1
[M+HCOO]- 255.06226 164.9
[M+CH3COO]- 269.07791 179.7
[M+Na-2H]- 231.03873 146.5
[M]+ 210.06351 137.9
[M]- 210.06461 137.9
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