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]+ 248.11823 156.8
[M+Na]+ 270.10017 167.4
[M-H]- 246.10367 160.2
[M+NH4]+ 265.14477 173.9
[M+K]+ 286.07411 163.4
[M+H-H2O]+ 230.10821 149.0
[M+HCOO]- 292.10915 173.6
[M+CH3COO]- 306.12480 168.2
[M+Na-2H]- 268.08562 164.1
[M]+ 247.11040 154.3
[M]- 247.11150 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