CID 386674

Nsc679201

Structural Information

Molecular Formula
C22H16N4O
SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=C3N4C2=NN=C(C4=O)C5=CC=CC=C5
InChI
InChI=1S/C22H16N4O/c27-21-20(17-11-5-2-6-12-17)23-24-22-25(15-16-9-3-1-4-10-16)18-13-7-8-14-19(18)26(21)22/h1-14H,15H2
InChIKey
UPGOQMMSMGYTMO-UHFFFAOYSA-N
Compound name
10-benzyl-3-phenyl-[1,2,4]triazino[4,3-a]benzimidazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

352.13242 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13970 185.8
[M+Na]+ 375.12164 197.3
[M-H]- 351.12514 192.8
[M+NH4]+ 370.16624 196.4
[M+K]+ 391.09558 188.3
[M+H-H2O]+ 335.12968 173.1
[M+HCOO]- 397.13062 204.6
[M+CH3COO]- 411.14627 196.0
[M+Na-2H]- 373.10709 192.1
[M]+ 352.13187 188.2
[M]- 352.13297 188.2
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

No patent data available for this compound.