CID 3046685

9h-dibenz(b,f)imidazo(1,2-d)(1,4)diazepine, 3-methyl-, hydrochloride

Structural Information

Molecular Formula
C16H13N3
SMILES
CC1=CN=C2N1C3=CC=CC=C3NC4=CC=CC=C42
InChI
InChI=1S/C16H13N3/c1-11-10-17-16-12-6-2-3-7-13(12)18-14-8-4-5-9-15(14)19(11)16/h2-10,18H,1H3
InChIKey
PKENRJKOKIIHRI-UHFFFAOYSA-N
Compound name
3-methyl-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

1
Patents

247.11095 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.118226 156.8
[M+Na]+ 270.100168 167.4
[M-H]- 246.103674 160.2
[M+NH4]+ 265.144773 173.9
[M+K]+ 286.074108 163.4
[M+H-H2O]+ 230.108210 149.0
[M+HCOO]- 292.109151 173.6
[M+CH3COO]- 306.124801 168.2
[M+Na-2H]- 268.085616 164.1
[M]+ 247.11040142 154.3
[M]- 247.11149858 154.3
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