CID 460755

3-(4-chlorophenyl)-1-methyl-6-phenyl-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

Structural Information

Molecular Formula
C18H12ClN5O2
SMILES
CN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C18H12ClN5O2/c1-23-16-14(20-15(22-23)11-7-9-12(19)10-8-11)17(25)24(18(26)21-16)13-5-3-2-4-6-13/h2-10H,1H3
InChIKey
NUEKQDJVKYKJCO-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-1-methyl-6-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.06796 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.07524 187.0
[M+Na]+ 388.05718 200.6
[M-H]- 364.06068 191.7
[M+NH4]+ 383.10178 194.2
[M+K]+ 404.03112 191.5
[M+H-H2O]+ 348.06522 173.9
[M+HCOO]- 410.06616 199.3
[M+CH3COO]- 424.08181 196.8
[M+Na-2H]- 386.04263 192.9
[M]+ 365.06741 191.2
[M]- 365.06851 191.2
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.