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]+ 322.22778 181.1
[M+Na]+ 344.20972 187.6
[M-H]- 320.21322 185.1
[M+NH4]+ 339.25432 197.2
[M+K]+ 360.18366 184.0
[M+H-H2O]+ 304.21776 173.0
[M+HCOO]- 366.21870 197.1
[M+CH3COO]- 380.23435 190.4
[M+Na-2H]- 342.19517 184.5
[M]+ 321.21995 180.0
[M]- 321.22105 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