CID 135511089

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

Structural Information

Molecular Formula
C16H11Cl2N5O2
SMILES
C1=CC=NC(=C1)C2=NN=C(C(=O)N2)C(=O)NCC3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H11Cl2N5O2/c17-10-5-4-9(11(18)7-10)8-20-15(24)13-16(25)21-14(23-22-13)12-3-1-2-6-19-12/h1-7H,8H2,(H,20,24)(H,21,23,25)
InChIKey
ZLPYLEPTVYWGGQ-UHFFFAOYSA-N
Compound name
N-[(2,4-dichlorophenyl)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

375.029 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.03628 180.4
[M+Na]+ 398.01822 190.6
[M-H]- 374.02172 183.2
[M+NH4]+ 393.06282 187.0
[M+K]+ 413.99216 181.9
[M+H-H2O]+ 358.02626 169.3
[M+HCOO]- 420.02720 189.2
[M+CH3COO]- 434.04285 189.1
[M+Na-2H]- 396.00367 185.0
[M]+ 375.02845 182.5
[M]- 375.02955 182.5
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.