CID 3067909

82381-66-6

Structural Information

Molecular Formula
C13H15N3O2
SMILES
C1=CC=[N+](C=C1)COC[N+]2=CC=C(C=C2)C(=O)N
InChI
InChI=1S/C13H14N3O2/c14-13(17)12-4-8-16(9-5-12)11-18-10-15-6-2-1-3-7-15/h1-9H,10-11H2,(H-,14,17)/q+1/p+1
InChIKey
LVKZTGAZAJMXDE-UHFFFAOYSA-O
Compound name
1-(pyridin-1-ium-1-ylmethoxymethyl)pyridin-1-ium-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

29
Patents

245.11642 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.123696 157.8
[M+Na]+ 268.105638 164.1
[M-H]- 244.109144 161.7
[M+NH4]+ 263.150243 170.5
[M+K]+ 284.079578 149.7
[M+H-H2O]+ 228.113680 153.8
[M+HCOO]- 290.114621 178.7
[M+CH3COO]- 304.130271 181.0
[M+Na-2H]- 266.091086 168.4
[M]+ 245.11587142 155.0
[M]- 245.11696858 155.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.