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]+ 308.212106 176.6
[M+Na]+ 330.194048 183.7
[M-H]- 306.197554 180.8
[M+NH4]+ 325.238653 193.4
[M+K]+ 346.167988 180.3
[M+H-H2O]+ 290.202090 168.8
[M+HCOO]- 352.203031 193.0
[M+CH3COO]- 366.218681 186.4
[M+Na-2H]- 328.179496 180.7
[M]+ 307.20428142 175.3
[M]- 307.20537858 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