CID 135727399

Tcmdc-131695

Structural Information

Molecular Formula
C9H6N4O2
SMILES
C1=CC=C2C(=C1)N=C3N2C(=O)NC(=O)N3
InChI
InChI=1S/C9H6N4O2/c14-8-11-7-10-5-3-1-2-4-6(5)13(7)9(15)12-8/h1-4H,(H2,10,11,12,14,15)
InChIKey
DIQZMLDKTDQLED-UHFFFAOYSA-N
Compound name
1H-[1,3,5]triazino[1,2-a]benzimidazole-2,4-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

3
Patents

202.04907 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.05635 139.8
[M+Na]+ 225.03829 153.5
[M-H]- 201.04179 139.0
[M+NH4]+ 220.08289 156.5
[M+K]+ 241.01223 147.3
[M+H-H2O]+ 185.04633 132.2
[M+HCOO]- 247.04727 158.7
[M+CH3COO]- 261.06292 152.7
[M+Na-2H]- 223.02374 149.1
[M]+ 202.04852 140.6
[M]- 202.04962 140.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe