CID 3079505

2-chloro-6-(2-dimethylaminoethoxy)dibenzo(b,f)thiepin-10(11h)-one hydrochloride hemihydrate

Structural Information

Molecular Formula

C₁₈H₁₈ClNO₂S

SMILES

CN(C)CCOC1=CC=CC2=C1SC3=C(CC2=O)C=C(C=C3)Cl

InChI

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

InChIKey

LNNFETGGQOZLHC-UHFFFAOYSA-N

Compound name

3-chloro-10-[2-(dimethylamino)ethoxy]-5H-benzo[b][1]benzothiepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 347.07468 Da
Monoisotopic Mass: 4.1
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	176.4
[M+Na]+	370.063898	184.2
[M-H]-	346.067404	183.9
[M+NH4]+	365.108503	193.0
[M+K]+	386.037838	184.1
[M+H-H2O]+	330.071940	171.4
[M+HCOO]-	392.072881	188.4
[M+CH3COO]-	406.088531	187.3
[M+Na-2H]-	368.049346	179.1
[M]+	347.07413142	180.7
[M]-	347.07522858	180.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.