CID 53395062

2663980-69-4

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₄

SMILES

C1=CC(=CC=C1CC(CC(=O)O)N)[N+](=O)[O-]

InChI

InChI=1S/C10H12N2O4/c11-8(6-10(13)14)5-7-1-3-9(4-2-7)12(15)16/h1-4,8H,5-6,11H2,(H,13,14)

InChIKey

SMTCEKUITUZDPM-UHFFFAOYSA-N

Compound name

3-amino-4-(4-nitrophenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 205
Patents: 224.07971 Da
Monoisotopic Mass: -1.6
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	146.5
[M+Na]+	247.06893	151.4
[M-H]-	223.07243	148.1
[M+NH4]+	242.11353	162.2
[M+K]+	263.04287	145.6
[M+H-H2O]+	207.07697	144.7
[M+HCOO]-	269.07791	169.4
[M+CH3COO]-	283.09356	182.8
[M+Na-2H]-	245.05438	150.8
[M]+	224.07916	143.1
[M]-	224.08026	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe