CID 3049166

3-amino-1-(2-hydroxy-3-(4-nitrophenoxy)propyl)pyridinium chloride monohydrochloride

Structural Information

Molecular Formula
C14H16N3O4
SMILES
C1=CC(=C[N+](=C1)CC(COC2=CC=C(C=C2)[N+](=O)[O-])O)N
InChI
InChI=1S/C14H16N3O4/c15-11-2-1-7-16(8-11)9-13(18)10-21-14-5-3-12(4-6-14)17(19)20/h1-8,13,18H,9-10,15H2/q+1
InChIKey
PLZODOHIJMSESS-UHFFFAOYSA-N
Compound name
1-(3-aminopyridin-1-ium-1-yl)-3-(4-nitrophenoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.11407 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.12135 165.5
[M+Na]+ 313.10329 169.9
[M-H]- 289.10679 169.2
[M+NH4]+ 308.14789 176.5
[M+K]+ 329.07723 157.0
[M+H-H2O]+ 273.11133 163.8
[M+HCOO]- 335.11227 187.1
[M+CH3COO]- 349.12792 188.4
[M+Na-2H]- 311.08874 173.6
[M]+ 290.11352 161.7
[M]- 290.11462 161.7
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.