CID 135511092

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

Structural Information

Molecular Formula
C16H12BrN5O2
SMILES
C1=CC=C(C(=C1)CNC(=O)C2=NN=C(NC2=O)C3=CC=CC=N3)Br
InChI
InChI=1S/C16H12BrN5O2/c17-11-6-2-1-5-10(11)9-19-15(23)13-16(24)20-14(22-21-13)12-7-3-4-8-18-12/h1-8H,9H2,(H,19,23)(H,20,22,24)
InChIKey
QVINKWPYGCMQET-UHFFFAOYSA-N
Compound name
N-[(2-bromophenyl)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

385.01743 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.02471 174.8
[M+Na]+ 408.00665 185.3
[M-H]- 384.01015 180.7
[M+NH4]+ 403.05125 183.5
[M+K]+ 423.98059 171.2
[M+H-H2O]+ 368.01469 170.4
[M+HCOO]- 430.01563 191.3
[M+CH3COO]- 444.03128 185.6
[M+Na-2H]- 405.99210 182.5
[M]+ 385.01688 191.8
[M]- 385.01798 191.8
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.