CID 25118

Brn 1425393

Structural Information

Molecular Formula

C₁₂H₁₅NS

SMILES

CN(C)CCC1=CSC2=CC=CC=C21

InChI

InChI=1S/C12H15NS/c1-13(2)8-7-10-9-14-12-6-4-3-5-11(10)12/h3-6,9H,7-8H2,1-2H3

InChIKey

QAPUMUJBYRYLGE-UHFFFAOYSA-N

Compound name

2-(1-benzothiophen-3-yl)-N,N-dimethylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 205.09251 Da
Monoisotopic Mass: 3.2
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]+	206.099786	143.9
[M+Na]+	228.081728	153.3
[M-H]-	204.085234	150.6
[M+NH4]+	223.126333	167.3
[M+K]+	244.055668	150.4
[M+H-H2O]+	188.089770	138.1
[M+HCOO]-	250.090711	165.9
[M+CH3COO]-	264.106361	190.8
[M+Na-2H]-	226.067176	148.1
[M]+	205.09196142	149.3
[M]-	205.09305858	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe