CID 91617717

2-hydroxydemethylclomipramine

Structural Information

Molecular Formula
C18H21ClN2O
SMILES
CNCCCN1C2=CC=CC=C2CCC3=CC(=C(C=C31)Cl)O
InChI
InChI=1S/C18H21ClN2O/c1-20-9-4-10-21-16-6-3-2-5-13(16)7-8-14-11-18(22)15(19)12-17(14)21/h2-3,5-6,11-12,20,22H,4,7-10H2,1H3
InChIKey
BTEFPKOBUHDJSN-UHFFFAOYSA-N
Compound name
2-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

5
Patents

316.13425 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.14153 170.9
[M+Na]+ 339.12347 183.5
[M+NH4]+ 334.16807 179.2
[M+K]+ 355.09741 175.9
[M-H]- 315.12697 174.3
[M+Na-2H]- 337.10892 176.4
[M]+ 316.13370 174.0
[M]- 316.13480 174.0
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

patents stripe