CID 10018695

8-hydroxydemethylclomipramine

Structural Information

Molecular Formula
C18H21ClN2O
SMILES
CNCCCN1C2=C(CCC3=C1C=C(C=C3)Cl)C=C(C=C2)O
InChI
InChI=1S/C18H21ClN2O/c1-20-9-2-10-21-17-8-7-16(22)11-14(17)4-3-13-5-6-15(19)12-18(13)21/h5-8,11-12,20,22H,2-4,9-10H2,1H3
InChIKey
MRLCQGACIDFFSH-UHFFFAOYSA-N
Compound name
9-chloro-11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

316.13425 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.14153 172.4
[M+Na]+ 339.12347 180.6
[M-H]- 315.12697 176.0
[M+NH4]+ 334.16807 187.6
[M+K]+ 355.09741 178.1
[M+H-H2O]+ 299.13151 166.0
[M+HCOO]- 361.13245 186.0
[M+CH3COO]- 375.14810 182.5
[M+Na-2H]- 337.10892 177.6
[M]+ 316.13370 171.7
[M]- 316.13480 171.7
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