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

22
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.