CID 370450

Nsc643546

Structural Information

Molecular Formula
C13H12N4O2
SMILES
CCN1C(=NN2C(=NC3=CC=CC=C3C2=O)C1=O)C
InChI
InChI=1S/C13H12N4O2/c1-3-16-8(2)15-17-11(13(16)19)14-10-7-5-4-6-9(10)12(17)18/h4-7H,3H2,1-2H3
InChIKey
BWBUQQDZYNCYJK-UHFFFAOYSA-N
Compound name
3-ethyl-2-methyl-[1,2,4]triazino[6,1-b]quinazoline-4,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.09604 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.10332 158.5
[M+Na]+ 279.08526 173.0
[M-H]- 255.08876 160.0
[M+NH4]+ 274.12986 172.8
[M+K]+ 295.05920 167.0
[M+H-H2O]+ 239.09330 148.9
[M+HCOO]- 301.09424 177.7
[M+CH3COO]- 315.10989 171.1
[M+Na-2H]- 277.07071 167.8
[M]+ 256.09549 163.9
[M]- 256.09659 163.9
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.