CID 3076667

131965-14-5

Structural Information

Molecular Formula

C₁₅H₂₁NO₂S

SMILES

CN(C)CCCOCC(C1=CC2=C(C=C1)C=CS2)O

InChI

InChI=1S/C15H21NO2S/c1-16(2)7-3-8-18-11-14(17)13-5-4-12-6-9-19-15(12)10-13/h4-6,9-10,14,17H,3,7-8,11H2,1-2H3

InChIKey

MYEQGSQJPQAJRB-UHFFFAOYSA-N

Compound name

1-(1-benzothiophen-6-yl)-2-[3-(dimethylamino)propoxy]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 279.1293 Da
Monoisotopic Mass: 2.3
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]+	280.136576	165.4
[M+Na]+	302.118518	172.2
[M-H]-	278.122024	169.9
[M+NH4]+	297.163123	184.7
[M+K]+	318.092458	169.2
[M+H-H2O]+	262.126560	159.0
[M+HCOO]-	324.127501	184.2
[M+CH3COO]-	338.143151	201.8
[M+Na-2H]-	300.103966	166.8
[M]+	279.12875142	172.1
[M]-	279.12984858	172.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.