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

literature stripe

Patent stripe

patents stripe