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

191
Patents

224.07971 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe