CID 12882320

Ns00116610

Structural Information

Molecular Formula

C₁₈H₁₈ClNO₂S

SMILES

CN(C)CCOC1=CC2=C(C=C(C=C2)O)SC3=C1C=C(C=C3)Cl

InChI

InChI=1S/C18H18ClNO2S/c1-20(2)7-8-22-16-9-12-3-5-14(21)11-18(12)23-17-6-4-13(19)10-15(16)17/h3-6,9-11,21H,7-8H2,1-2H3

InChIKey

MOEFMTBUTHFFHY-UHFFFAOYSA-N

Compound name

3-chloro-5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-9-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 347.07468 Da
Monoisotopic Mass: 4.5
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]+	348.081956	176.0
[M+Na]+	370.063898	184.2
[M-H]-	346.067404	182.6
[M+NH4]+	365.108503	192.2
[M+K]+	386.037838	183.9
[M+H-H2O]+	330.071940	171.3
[M+HCOO]-	392.072881	187.9
[M+CH3COO]-	406.088531	186.9
[M+Na-2H]-	368.049346	179.3
[M]+	347.07413142	180.7
[M]-	347.07522858	180.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.