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]+ 301.146576 168.9
[M+Na]+ 323.128518 176.8
[M-H]- 299.132024 173.4
[M+NH4]+ 318.173123 185.1
[M+K]+ 339.102458 174.0
[M+H-H2O]+ 283.136560 162.1
[M+HCOO]- 345.137501 183.8
[M+CH3COO]- 359.153151 179.5
[M+Na-2H]- 321.113966 175.1
[M]+ 300.13875142 168.1
[M]- 300.13984858 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

literature stripe

Patent stripe

patents stripe