CID 49777

N-(3,5-di-4-pyridyl-s-triazol-4-yl)isonicotinamide, dihydrochloride

Structural Information

Molecular Formula
C18H15N7O
SMILES
C1=CC=[N+](C=C1)C2=NN(C(=N2)[N+]3=CC=CC=C3)NC(=O)C4=CC=NC=C4
InChI
InChI=1S/C18H14N7O/c26-16(15-7-9-19-10-8-15)21-25-18(24-13-5-2-6-14-24)20-17(22-25)23-11-3-1-4-12-23/h1-14H/q+1/p+1
InChIKey
AUZFGQUFMQVJDJ-UHFFFAOYSA-O
Compound name
N-[3,5-di(pyridin-1-ium-1-yl)-1,2,4-triazol-1-yl]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.13382 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.14110 182.7
[M+Na]+ 368.12304 189.4
[M-H]- 344.12654 188.6
[M+NH4]+ 363.16764 187.0
[M+K]+ 384.09698 171.6
[M+H-H2O]+ 328.13108 173.7
[M+HCOO]- 390.13202 199.6
[M+CH3COO]- 404.14767 199.0
[M+Na-2H]- 366.10849 193.9
[M]+ 345.13327 178.8
[M]- 345.13437 178.8
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.