CID 502205

7-(4-nitrophenyl)-2-(4-pyridyl)-6,7-dihydro-4h-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

Structural Information

Molecular Formula
C16H12N6O3
SMILES
C1C(N2C(=NC(=N2)C3=CC=NC=C3)NC1=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C16H12N6O3/c23-14-9-13(10-1-3-12(4-2-10)22(24)25)21-16(18-14)19-15(20-21)11-5-7-17-8-6-11/h1-8,13H,9H2,(H,18,19,20,23)
InChIKey
ZCQYTNBDQFWQSA-UHFFFAOYSA-N
Compound name
7-(4-nitrophenyl)-2-pyridin-4-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.09708 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.10436 175.2
[M+Na]+ 359.08630 182.0
[M-H]- 335.08980 178.7
[M+NH4]+ 354.13090 182.2
[M+K]+ 375.06024 171.3
[M+H-H2O]+ 319.09434 167.6
[M+HCOO]- 381.09528 190.6
[M+CH3COO]- 395.11093 201.4
[M+Na-2H]- 357.07175 182.0
[M]+ 336.09653 170.1
[M]- 336.09763 170.1
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.