CID 135462281

6-[(3-nitrobenzylamino)carbonyl]-3-(pyridin-2-yl)-4h-1,2,4-triazin-5-one

Structural Information

Molecular Formula
C16H12N6O4
SMILES
C1=CC=NC(=C1)C2=NN=C(C(=O)N2)C(=O)NCC3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H12N6O4/c23-15(18-9-10-4-3-5-11(8-10)22(25)26)13-16(24)19-14(21-20-13)12-6-1-2-7-17-12/h1-8H,9H2,(H,18,23)(H,19,21,24)
InChIKey
LPZLGLWRMTXUID-UHFFFAOYSA-N
Compound name
N-[(3-nitrophenyl)methyl]-5-oxo-3-pyridin-2-yl-4H-1,2,4-triazine-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.092 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.09928 176.1
[M+Na]+ 375.08122 182.0
[M-H]- 351.08472 180.0
[M+NH4]+ 370.12582 180.6
[M+K]+ 391.05516 171.9
[M+H-H2O]+ 335.08926 168.4
[M+HCOO]- 397.09020 195.6
[M+CH3COO]- 411.10585 205.3
[M+Na-2H]- 373.06667 185.5
[M]+ 352.09145 172.6
[M]- 352.09255 172.6
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.