CID 3045413

Melquinast

Structural Information

Molecular Formula
C15H16N4O3
SMILES
CCN1C2=C(C=C(C=C2)C)C3=NC(=NN3C1=O)C(=O)OCC
InChI
InChI=1S/C15H16N4O3/c1-4-18-11-7-6-9(3)8-10(11)13-16-12(14(20)22-5-2)17-19(13)15(18)21/h6-8H,4-5H2,1-3H3
InChIKey
IPKWRNBXKKDNJA-UHFFFAOYSA-N
Compound name
ethyl 6-ethyl-9-methyl-5-oxo-[1,2,4]triazolo[1,5-c]quinazoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

300.12225 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.129526 170.1
[M+Na]+ 323.111468 183.0
[M-H]- 299.114974 171.7
[M+NH4]+ 318.156073 184.5
[M+K]+ 339.085408 178.3
[M+H-H2O]+ 283.119510 161.1
[M+HCOO]- 345.120451 188.8
[M+CH3COO]- 359.136101 206.0
[M+Na-2H]- 321.096916 174.4
[M]+ 300.12170142 177.8
[M]- 300.12279858 177.8
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

patents stripe