CID 3087152

Brn 5630891

Structural Information

Molecular Formula
C14H17N7O3
SMILES
CC1=CC(=CC(=C1N)N)C23C(=NNC(=O)N2)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C14H17N7O3/c1-6-4-7(5-8(15)9(6)16)14-10(18-19-12(23)17-14)20(2)13(24)21(3)11(14)22/h4-5H,15-16H2,1-3H3,(H2,17,19,23)
InChIKey
FHAXAASBWISUEH-UHFFFAOYSA-N
Compound name
4a-(3,4-diamino-5-methylphenyl)-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

331.13928 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14656 185.5
[M+Na]+ 354.12850 196.0
[M-H]- 330.13200 184.3
[M+NH4]+ 349.17310 193.9
[M+K]+ 370.10244 189.2
[M+H-H2O]+ 314.13654 176.4
[M+HCOO]- 376.13748 195.8
[M+CH3COO]- 390.15313 214.5
[M+Na-2H]- 352.11395 186.2
[M]+ 331.13873 179.5
[M]- 331.13983 179.5
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.