CID 560520

108450-75-5

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₄

SMILES

COC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])N

InChI

InChI=1S/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3

InChIKey

FUFUQQWIXMPZFU-UHFFFAOYSA-N

Compound name

methyl 2-amino-3-(4-nitrophenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 289
Patents: 224.07971 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	225.08699	146.9
[M+Na]+	247.06893	152.3
[M-H]-	223.07243	150.0
[M+NH4]+	242.11353	163.5
[M+K]+	263.04287	147.4
[M+H-H2O]+	207.07697	144.9
[M+HCOO]-	269.07791	171.3
[M+CH3COO]-	283.09356	184.7
[M+Na-2H]-	245.05438	151.7
[M]+	224.07916	145.3
[M]-	224.08026	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe