CID 214820

34329-69-6

Structural Information

Molecular Formula
C14H16N4O3
SMILES
C1=CC(=C[N+](=C1)COC[N+]2=CC=CC(=C2)C(=O)N)C(=O)N
InChI
InChI=1S/C14H14N4O3/c15-13(19)11-3-1-5-17(7-11)9-21-10-18-6-2-4-12(8-18)14(16)20/h1-8H,9-10H2,(H2-2,15,16,19,20)/p+2
InChIKey
HSKUMZIFTVBDLU-UHFFFAOYSA-P
Compound name
1-[(3-carbamoylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

288.12225 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.129526 166.3
[M+Na]+ 311.111468 171.9
[M-H]- 287.114974 170.1
[M+NH4]+ 306.156073 176.7
[M+K]+ 327.085408 157.5
[M+H-H2O]+ 271.119510 162.0
[M+HCOO]- 333.120451 186.8
[M+CH3COO]- 347.136101 190.9
[M+Na-2H]- 309.096916 174.5
[M]+ 288.12170142 162.7
[M]- 288.12279858 162.7
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

patents stripe