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: 2
Patents: 316.13425 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe