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]+ 280.18083 168.0
[M+Na]+ 302.16277 176.0
[M-H]- 278.16627 172.2
[M+NH4]+ 297.20737 185.7
[M+K]+ 318.13671 172.8
[M+H-H2O]+ 262.17081 160.6
[M+HCOO]- 324.17175 184.6
[M+CH3COO]- 338.18740 178.5
[M+Na-2H]- 300.14822 172.2
[M]+ 279.17300 165.3
[M]- 279.17410 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