CID 460758

1-methyl-4-oxido-3,6-diphenyl-pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione

Structural Information

Molecular Formula
C18H13N5O3
SMILES
CN1C2=NC(=O)N(C(=O)C2=[N+](C(=N1)C3=CC=CC=C3)[O-])C4=CC=CC=C4
InChI
InChI=1S/C18H13N5O3/c1-21-16-14(23(26)15(20-21)12-8-4-2-5-9-12)17(24)22(18(25)19-16)13-10-6-3-7-11-13/h2-11H,1H3
InChIKey
IKQWESRHXLAOAG-UHFFFAOYSA-N
Compound name
1-methyl-4-oxido-3,6-diphenylpyrimido[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

347.10184 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.10912 185.2
[M+Na]+ 370.09106 196.2
[M-H]- 346.09456 189.2
[M+NH4]+ 365.13566 190.9
[M+K]+ 386.06500 183.5
[M+H-H2O]+ 330.09910 176.5
[M+HCOO]- 392.10004 201.2
[M+CH3COO]- 406.11569 204.1
[M+Na-2H]- 368.07651 193.9
[M]+ 347.10129 184.3
[M]- 347.10239 184.3
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.