CID 3044490

9h-dibenz(b,f)imidazo(1,2-d)(1,4)diazepine

Structural Information

Molecular Formula
C15H11N3
SMILES
C1=CC=C2C(=C1)C3=NC=CN3C4=CC=CC=C4N2
InChI
InChI=1S/C15H11N3/c1-2-6-12-11(5-1)15-16-9-10-18(15)14-8-4-3-7-13(14)17-12/h1-10,17H
InChIKey
BHWWGQXSGHLRCN-UHFFFAOYSA-N
Compound name
2,5,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

233.09529 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.102566 151.5
[M+Na]+ 256.084508 161.6
[M-H]- 232.088014 154.7
[M+NH4]+ 251.129113 168.8
[M+K]+ 272.058448 157.7
[M+H-H2O]+ 216.092550 143.7
[M+HCOO]- 278.093491 168.7
[M+CH3COO]- 292.109141 163.1
[M+Na-2H]- 254.069956 160.1
[M]+ 233.09474142 148.4
[M]- 233.09583858 148.4
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

patents stripe