CID 322470

25696-85-9

Structural Information

Molecular Formula
C13H11N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N=C(N=N2)C3=CC=CC=C3
InChI
InChI=1S/C13H11N5O2/c1-17-11-9(12(19)18(2)13(17)20)14-10(15-16-11)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKey
SHAWAHWVRVLNBB-UHFFFAOYSA-N
Compound name
6,8-dimethyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

269.09128 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.09856 164.0
[M+Na]+ 292.08050 177.5
[M-H]- 268.08400 166.2
[M+NH4]+ 287.12510 174.9
[M+K]+ 308.05444 171.2
[M+H-H2O]+ 252.08854 153.1
[M+HCOO]- 314.08948 181.9
[M+CH3COO]- 328.10513 175.5
[M+Na-2H]- 290.06595 171.6
[M]+ 269.09073 167.1
[M]- 269.09183 167.1
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