CID 3085253

Didemethylclomipramine

Structural Information

Molecular Formula
C17H19ClN2
SMILES
C1CC2=CC=CC=C2N(C3=C1C=CC(=C3)Cl)CCCN
InChI
InChI=1S/C17H19ClN2/c18-15-9-8-14-7-6-13-4-1-2-5-16(13)20(11-3-10-19)17(14)12-15/h1-2,4-5,8-9,12H,3,6-7,10-11,19H2
InChIKey
LHDZEFLZJRLKPT-UHFFFAOYSA-N
Compound name
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

18
Patents

286.1237 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.13098 164.7
[M+Na]+ 309.11292 173.0
[M-H]- 285.11642 168.9
[M+NH4]+ 304.15752 181.2
[M+K]+ 325.08686 170.3
[M+H-H2O]+ 269.12096 158.2
[M+HCOO]- 331.12190 179.3
[M+CH3COO]- 345.13755 175.5
[M+Na-2H]- 307.09837 170.5
[M]+ 286.12315 162.7
[M]- 286.12425 162.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe