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
3
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 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

No literature data available for this compound.

Patent stripe

patents stripe