CID 5279609

9h-bis[1,2,4]triazolo[3,4-d:4',3'-a][1,5]benzodiazepine, 6,12-diphenyl-9-chloro-

Structural Information

Molecular Formula
C23H15ClN6
SMILES
C1=CC=C(C=C1)C2=NN=C3N2C4=CC=CC=C4N5C(=NN=C5C6=CC=CC=C6)C3Cl
InChI
InChI=1S/C23H15ClN6/c24-19-22-27-25-20(15-9-3-1-4-10-15)29(22)17-13-7-8-14-18(17)30-21(26-28-23(19)30)16-11-5-2-6-12-16/h1-14,19H
InChIKey
YMUKUPGQSUPFEP-UHFFFAOYSA-N
Compound name
7-chloro-3,11-diphenyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.10468 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.11196 199.0
[M+Na]+ 433.09390 213.6
[M-H]- 409.09740 206.6
[M+NH4]+ 428.13850 208.6
[M+K]+ 449.06784 206.2
[M+H-H2O]+ 393.10194 184.8
[M+HCOO]- 455.10288 210.8
[M+CH3COO]- 469.11853 208.3
[M+Na-2H]- 431.07935 201.8
[M]+ 410.10413 201.6
[M]- 410.10523 201.6
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

No patent data available for this compound.