CID 389562

Nsc685868

Structural Information

Molecular Formula
C16H9ClN4O2
SMILES
C1=CC=C2C(=C1)C(=O)N3C(=N2)C(=O)N(C=N3)C4=CC=CC=C4Cl
InChI
InChI=1S/C16H9ClN4O2/c17-11-6-2-4-8-13(11)20-9-18-21-14(16(20)23)19-12-7-3-1-5-10(12)15(21)22/h1-9H
InChIKey
FLZKYFDXSPYROR-UHFFFAOYSA-N
Compound name
3-(2-chlorophenyl)-[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

324.0414 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.04868 172.3
[M+Na]+ 347.03062 187.1
[M-H]- 323.03412 176.5
[M+NH4]+ 342.07522 183.9
[M+K]+ 363.00456 178.7
[M+H-H2O]+ 307.03866 161.0
[M+HCOO]- 369.03960 186.8
[M+CH3COO]- 383.05525 183.8
[M+Na-2H]- 345.01607 181.9
[M]+ 324.04085 178.0
[M]- 324.04195 178.0
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.