CID 460759

1-methyl-4-oxido-6-phenyl-3-(p-tolyl)pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione

Structural Information

Molecular Formula
C19H15N5O3
SMILES
CC1=CC=C(C=C1)C2=NN(C3=NC(=O)N(C(=O)C3=[N+]2[O-])C4=CC=CC=C4)C
InChI
InChI=1S/C19H15N5O3/c1-12-8-10-13(11-9-12)16-21-22(2)17-15(24(16)27)18(25)23(19(26)20-17)14-6-4-3-5-7-14/h3-11H,1-2H3
InChIKey
UETIFAALDMXDSW-UHFFFAOYSA-N
Compound name
1-methyl-3-(4-methylphenyl)-4-oxido-6-phenylpyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.1175 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.12478 190.7
[M+Na]+ 384.10672 202.1
[M-H]- 360.11022 194.9
[M+NH4]+ 379.15132 196.1
[M+K]+ 400.08066 189.2
[M+H-H2O]+ 344.11476 181.9
[M+HCOO]- 406.11570 206.3
[M+CH3COO]- 420.13135 208.2
[M+Na-2H]- 382.09217 198.1
[M]+ 361.11695 190.5
[M]- 361.11805 190.5
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.