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]+ 346.141096 182.7
[M+Na]+ 368.123038 189.4
[M-H]- 344.126544 188.6
[M+NH4]+ 363.167643 187.0
[M+K]+ 384.096978 171.6
[M+H-H2O]+ 328.131080 173.7
[M+HCOO]- 390.132021 199.6
[M+CH3COO]- 404.147671 199.0
[M+Na-2H]- 366.108486 193.9
[M]+ 345.13327142 178.8
[M]- 345.13436858 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.