CID 135462263

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

Structural Information

Molecular Formula
C16H12ClN5O2
SMILES
C1=CC=NC(=C1)C2=NN=C(C(=O)N2)C(=O)NCC3=CC(=CC=C3)Cl
InChI
InChI=1S/C16H12ClN5O2/c17-11-5-3-4-10(8-11)9-19-15(23)13-16(24)20-14(22-21-13)12-6-1-2-7-18-12/h1-8H,9H2,(H,19,23)(H,20,22,24)
InChIKey
YPSPZPCJTSKSHN-UHFFFAOYSA-N
Compound name
N-[(3-chlorophenyl)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

341.06796 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.07524 176.2
[M+Na]+ 364.05718 185.3
[M-H]- 340.06068 179.5
[M+NH4]+ 359.10178 183.3
[M+K]+ 380.03112 177.3
[M+H-H2O]+ 324.06522 164.7
[M+HCOO]- 386.06616 190.1
[M+CH3COO]- 400.08181 185.3
[M+Na-2H]- 362.04263 182.3
[M]+ 341.06741 176.7
[M]- 341.06851 176.7
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.