CID 3076665

131965-03-2

Structural Information

Molecular Formula

C₁₅H₂₁NO₂S

SMILES

CC1=CC2=C(C=C1)SC(=C2)C(COCCN(C)C)O

InChI

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

InChIKey

VAEAIEALTUKYKY-UHFFFAOYSA-N

Compound name

2-[2-(dimethylamino)ethoxy]-1-(5-methyl-1-benzothiophen-2-yl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 279.1293 Da
Monoisotopic Mass: 2.4
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]+	280.136576	165.1
[M+Na]+	302.118518	172.7
[M-H]-	278.122024	170.0
[M+NH4]+	297.163123	184.7
[M+K]+	318.092458	169.8
[M+H-H2O]+	262.126560	159.0
[M+HCOO]-	324.127501	183.9
[M+CH3COO]-	338.143151	203.0
[M+Na-2H]-	300.103966	165.8
[M]+	279.12875142	172.3
[M]-	279.12984858	172.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.