CID 386676

Nsc679203

Structural Information

Molecular Formula
C22H15ClN4O
SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=C3N4C2=NN=C(C4=O)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C22H15ClN4O/c23-17-12-10-16(11-13-17)20-21(28)27-19-9-5-4-8-18(19)26(22(27)25-24-20)14-15-6-2-1-3-7-15/h1-13H,14H2
InChIKey
JBEODJZFKWDKRZ-UHFFFAOYSA-N
Compound name
10-benzyl-3-(4-chlorophenyl)-[1,2,4]triazino[4,3-a]benzimidazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.09344 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.10072 193.0
[M+Na]+ 409.08266 206.1
[M-H]- 385.08616 199.9
[M+NH4]+ 404.12726 203.4
[M+K]+ 425.05660 196.1
[M+H-H2O]+ 369.09070 180.3
[M+HCOO]- 431.09164 207.1
[M+CH3COO]- 445.10729 203.0
[M+Na-2H]- 407.06811 197.9
[M]+ 386.09289 198.1
[M]- 386.09399 198.1
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.