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
1
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]+ 301.12953 170.1
[M+Na]+ 323.11147 183.0
[M-H]- 299.11497 171.7
[M+NH4]+ 318.15607 184.5
[M+K]+ 339.08541 178.3
[M+H-H2O]+ 283.11951 161.1
[M+HCOO]- 345.12045 188.8
[M+CH3COO]- 359.13610 206.0
[M+Na-2H]- 321.09692 174.4
[M]+ 300.12170 177.8
[M]- 300.12280 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

No patent data available for this compound.