CID 3062407

3-((dimethylamino)methyl)-6-(phenylmethoxy)benzo(c)thiophen-1(3h)-one hydrochloride

Structural Information

Molecular Formula

C₁₈H₁₉NO₂S

SMILES

CN(C)CC1C2=C(C=C(C=C2)OCC3=CC=CC=C3)C(=O)S1

InChI

InChI=1S/C18H19NO2S/c1-19(2)11-17-15-9-8-14(10-16(15)18(20)22-17)21-12-13-6-4-3-5-7-13/h3-10,17H,11-12H2,1-2H3

InChIKey

ADKJANZLSKQEQL-UHFFFAOYSA-N

Compound name

3-[(dimethylamino)methyl]-6-phenylmethoxy-3H-2-benzothiophen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 313.11365 Da
Monoisotopic Mass: 3.4
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]+	314.120926	173.0
[M+Na]+	336.102868	180.7
[M-H]-	312.106374	182.1
[M+NH4]+	331.147473	191.5
[M+K]+	352.076808	176.7
[M+H-H2O]+	296.110910	165.8
[M+HCOO]-	358.111851	192.3
[M+CH3COO]-	372.127501	210.3
[M+Na-2H]-	334.088316	173.6
[M]+	313.11310142	178.0
[M]-	313.11419858	178.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.