CID 3049168

3-amino-1-(3-(4-aminophenoxy)-2-hydroxypropyl)pyridinium chloride dihydrochloride

Structural Information

Molecular Formula
C14H18N3O2
SMILES
C1=CC(=C[N+](=C1)CC(COC2=CC=C(C=C2)N)O)N
InChI
InChI=1S/C14H18N3O2/c15-11-3-5-14(6-4-11)19-10-13(18)9-17-7-1-2-12(16)8-17/h1-8,13,18H,9-10,15-16H2/q+1
InChIKey
IIBMNMXKDWDZPH-UHFFFAOYSA-N
Compound name
1-(4-aminophenoxy)-3-(3-aminopyridin-1-ium-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.1399 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.14718 160.1
[M+Na]+ 283.12912 165.7
[M-H]- 259.13262 163.5
[M+NH4]+ 278.17372 173.2
[M+K]+ 299.10306 156.1
[M+H-H2O]+ 243.13716 154.3
[M+HCOO]- 305.13810 181.5
[M+CH3COO]- 319.15375 191.2
[M+Na-2H]- 281.11457 166.3
[M]+ 260.13935 156.2
[M]- 260.14045 156.2
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.