CID 460751

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

Structural Information

Molecular Formula
C13H11N5O3
SMILES
CN1C2=NC(=O)N(C(=O)C2=[N+](C(=N1)C3=CC=CC=C3)[O-])C
InChI
InChI=1S/C13H11N5O3/c1-16-12(19)9-11(14-13(16)20)17(2)15-10(18(9)21)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKey
XJGDSQRJURACLC-UHFFFAOYSA-N
Compound name
1,6-dimethyl-4-oxido-3-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

1
Patents

285.08618 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.09346 166.9
[M+Na]+ 308.07540 179.6
[M-H]- 284.07890 168.3
[M+NH4]+ 303.12000 176.1
[M+K]+ 324.04934 168.6
[M+H-H2O]+ 268.08344 160.6
[M+HCOO]- 330.08438 183.8
[M+CH3COO]- 344.10003 192.9
[M+Na-2H]- 306.06085 176.1
[M]+ 285.08563 167.4
[M]- 285.08673 167.4
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.