CID 135462320

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

Structural Information

Molecular Formula
C17H12F3N5O2
SMILES
C1=CC=NC(=C1)C2=NN=C(C(=O)N2)C(=O)NCC3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C17H12F3N5O2/c18-17(19,20)11-6-4-10(5-7-11)9-22-15(26)13-16(27)23-14(25-24-13)12-3-1-2-8-21-12/h1-8H,9H2,(H,22,26)(H,23,25,27)
InChIKey
YONLUWVVCDDQSE-UHFFFAOYSA-N
Compound name
5-oxo-3-pyridin-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazine-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.0943 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.10158 185.5
[M+Na]+ 398.08352 194.2
[M-H]- 374.08702 185.3
[M+NH4]+ 393.12812 190.3
[M+K]+ 414.05746 186.2
[M+H-H2O]+ 358.09156 171.3
[M+HCOO]- 420.09250 198.8
[M+CH3COO]- 434.10815 214.7
[M+Na-2H]- 396.06897 190.5
[M]+ 375.09375 180.5
[M]- 375.09485 180.5
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.