CID 460763

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

Structural Information

Molecular Formula
C18H12BrN5O3
SMILES
CN1C2=NC(=O)N(C(=O)C2=[N+](C(=N1)C3=CC=C(C=C3)Br)[O-])C4=CC=CC=C4
InChI
InChI=1S/C18H12BrN5O3/c1-22-16-14(24(27)15(21-22)11-7-9-12(19)10-8-11)17(25)23(18(26)20-16)13-5-3-2-4-6-13/h2-10H,1H3
InChIKey
APNNEQVLMRFIOW-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-1-methyl-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

425.01236 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.01964 190.7
[M+Na]+ 448.00158 204.1
[M-H]- 424.00508 197.5
[M+NH4]+ 443.04618 198.0
[M+K]+ 463.97552 185.8
[M+H-H2O]+ 408.00962 189.8
[M+HCOO]- 470.01056 204.9
[M+CH3COO]- 484.02621 213.3
[M+Na-2H]- 445.98703 199.6
[M]+ 425.01181 209.4
[M]- 425.01291 209.4
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

No patent data available for this compound.