CID 3087151

Brn 5628737

Structural Information

Molecular Formula
C13H15N7O3
SMILES
CN1C2=NNC(=O)NC2(C(=O)N(C1=O)C)C3=CC(=C(C=C3)N)N
InChI
InChI=1S/C13H15N7O3/c1-19-9-13(16-11(22)18-17-9,10(21)20(2)12(19)23)6-3-4-7(14)8(15)5-6/h3-5H,14-15H2,1-2H3,(H2,16,18,22)
InChIKey
SNHBMGKKZPZLHZ-UHFFFAOYSA-N
Compound name
4a-(3,4-diaminophenyl)-6,8-dimethyl-2,4-dihydropyrimido[5,4-e][1,2,4]triazine-3,5,7-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.12363 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.13091 180.1
[M+Na]+ 340.11285 190.1
[M-H]- 316.11635 178.7
[M+NH4]+ 335.15745 188.8
[M+K]+ 356.08679 183.5
[M+H-H2O]+ 300.12089 170.9
[M+HCOO]- 362.12183 190.8
[M+CH3COO]- 376.13748 187.8
[M+Na-2H]- 338.09830 182.2
[M]+ 317.12308 173.3
[M]- 317.12418 173.3
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.