CID 460756

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

Structural Information

Molecular Formula
C18H11Cl2N5O2
SMILES
CN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC(=C(C=C3)Cl)Cl)C4=CC=CC=C4
InChI
InChI=1S/C18H11Cl2N5O2/c1-24-16-14(21-15(23-24)10-7-8-12(19)13(20)9-10)17(26)25(18(27)22-16)11-5-3-2-4-6-11/h2-9H,1H3
InChIKey
HRPWYIAFLCZORR-UHFFFAOYSA-N
Compound name
3-(3,4-dichlorophenyl)-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

399.029 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.03628 190.7
[M+Na]+ 422.01822 205.2
[M-H]- 398.02172 194.8
[M+NH4]+ 417.06282 197.3
[M+K]+ 437.99216 195.9
[M+H-H2O]+ 382.02626 177.8
[M+HCOO]- 444.02720 197.8
[M+CH3COO]- 458.04285 200.0
[M+Na-2H]- 420.00367 195.1
[M]+ 399.02845 196.5
[M]- 399.02955 196.5
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.