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]+ 317.141526 172.4
[M+Na]+ 339.123468 180.6
[M-H]- 315.126974 176.0
[M+NH4]+ 334.168073 187.6
[M+K]+ 355.097408 178.1
[M+H-H2O]+ 299.131510 166.0
[M+HCOO]- 361.132451 186.0
[M+CH3COO]- 375.148101 182.5
[M+Na-2H]- 337.108916 177.6
[M]+ 316.13370142 171.7
[M]- 316.13479858 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