CID 3057665

1,2-dihydro-6-methylbenzo(b)pyrrolo(3,2,1-jk)(1,4)benzodiazepine-7(6h)-ethanamine 2hbr

Structural Information

Molecular Formula
C18H21N3
SMILES
CC1C2=CC=CC3=C2N(CC3)C4=CC=CC=C4N1CCN
InChI
InChI=1S/C18H21N3/c1-13-15-6-4-5-14-9-11-21(18(14)15)17-8-3-2-7-16(17)20(13)12-10-19/h2-8,13H,9-12,19H2,1H3
InChIKey
ONJQSNKQTFTHNS-UHFFFAOYSA-N
Compound name
2-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

279.17355 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.180826 168.0
[M+Na]+ 302.162768 176.0
[M-H]- 278.166274 172.2
[M+NH4]+ 297.207373 185.7
[M+K]+ 318.136708 172.8
[M+H-H2O]+ 262.170810 160.6
[M+HCOO]- 324.171751 184.6
[M+CH3COO]- 338.187401 178.5
[M+Na-2H]- 300.148216 172.2
[M]+ 279.17300142 165.3
[M]- 279.17409858 165.3
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