CID 3057669

1,2-dihydro-n,6-dimethylbenzo(b)pyrrolo(3,2,1-jk)(1,4)benzodiazepine-7(6h)-propanamine 2hcl

Structural Information

Molecular Formula
C20H25N3
SMILES
CC1C2=CC=CC3=C2N(CC3)C4=CC=CC=C4N1CCCNC
InChI
InChI=1S/C20H25N3/c1-15-17-8-5-7-16-11-14-23(20(16)17)19-10-4-3-9-18(19)22(15)13-6-12-21-2/h3-5,7-10,15,21H,6,11-14H2,1-2H3
InChIKey
YJPDALAYQQDOTL-UHFFFAOYSA-N
Compound name
N-methyl-3-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

307.20483 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.21211 176.6
[M+Na]+ 330.19405 183.7
[M-H]- 306.19755 180.8
[M+NH4]+ 325.23865 193.4
[M+K]+ 346.16799 180.3
[M+H-H2O]+ 290.20209 168.8
[M+HCOO]- 352.20303 193.0
[M+CH3COO]- 366.21868 186.4
[M+Na-2H]- 328.17950 180.7
[M]+ 307.20428 175.3
[M]- 307.20538 175.3
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