CID 3057663

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

Structural Information

Molecular Formula
C21H27N3
SMILES
CCCNCCN1C(C2=CC=CC3=C2N(CC3)C4=CC=CC=C41)C
InChI
InChI=1S/C21H27N3/c1-3-12-22-13-15-23-16(2)18-8-6-7-17-11-14-24(21(17)18)20-10-5-4-9-19(20)23/h4-10,16,22H,3,11-15H2,1-2H3
InChIKey
BARWJTWZDLAEEY-UHFFFAOYSA-N
Compound name
N-[2-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)ethyl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

321.2205 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.227776 181.1
[M+Na]+ 344.209718 187.6
[M-H]- 320.213224 185.1
[M+NH4]+ 339.254323 197.2
[M+K]+ 360.183658 184.0
[M+H-H2O]+ 304.217760 173.0
[M+HCOO]- 366.218701 197.1
[M+CH3COO]- 380.234351 190.4
[M+Na-2H]- 342.195166 184.5
[M]+ 321.21995142 180.0
[M]- 321.22104858 180.0
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