CID 82366868

3-amino-3-(4-methyl-3-nitrophenyl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C10H12N2O4
SMILES
CC1=C(C=C(C=C1)C(CC(=O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C10H12N2O4/c1-6-2-3-7(4-9(6)12(15)16)8(11)5-10(13)14/h2-4,8H,5,11H2,1H3,(H,13,14)
InChIKey
UMRIFKHXHJAZOC-UHFFFAOYSA-N
Compound name
3-amino-3-(4-methyl-3-nitrophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.07971 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.08699 146.0
[M+Na]+ 247.06893 151.9
[M-H]- 223.07243 148.1
[M+NH4]+ 242.11353 162.1
[M+K]+ 263.04287 146.1
[M+H-H2O]+ 207.07697 144.5
[M+HCOO]- 269.07791 168.9
[M+CH3COO]- 283.09356 184.0
[M+Na-2H]- 245.05438 149.8
[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

No patent data available for this compound.