CID 622606

Desmethylclomipramine

Structural Information

Molecular Formula
C18H21ClN2
SMILES
CNCCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C18H21ClN2/c1-20-11-4-12-21-17-6-3-2-5-14(17)7-8-15-9-10-16(19)13-18(15)21/h2-3,5-6,9-10,13,20H,4,7-8,11-12H2,1H3
InChIKey
VPIXQGUBUKFLRF-UHFFFAOYSA-N
Compound name
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

86
References

2073
Patents

300.1393 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.14658 168.9
[M+Na]+ 323.12852 176.8
[M-H]- 299.13202 173.4
[M+NH4]+ 318.17312 185.1
[M+K]+ 339.10246 174.0
[M+H-H2O]+ 283.13656 162.1
[M+HCOO]- 345.13750 183.8
[M+CH3COO]- 359.15315 179.5
[M+Na-2H]- 321.11397 175.1
[M]+ 300.13875 168.1
[M]- 300.13985 168.1
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.