CID 3087155

113458-71-2

Structural Information

Molecular Formula
C17H17N7O4
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)C34C(=NNC(=O)N3)N(C(=O)N(C4=O)C)C
InChI
InChI=1S/C17H17N7O4/c1-9-11(12(25)24(21-9)10-7-5-4-6-8-10)17-13(19-20-15(27)18-17)22(2)16(28)23(3)14(17)26/h4-8,21H,1-3H3,(H2,18,20,27)
InChIKey
BAMVLBHHBHCNAL-UHFFFAOYSA-N
Compound name
6,8-dimethyl-4a-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-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

383.13422 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.14150 197.8
[M+Na]+ 406.12344 208.8
[M-H]- 382.12694 197.1
[M+NH4]+ 401.16804 202.7
[M+K]+ 422.09738 200.2
[M+H-H2O]+ 366.13148 187.0
[M+HCOO]- 428.13242 204.3
[M+CH3COO]- 442.14807 204.1
[M+Na-2H]- 404.10889 196.0
[M]+ 383.13367 193.9
[M]- 383.13477 193.9
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.