CID 31579

22964-01-8

Structural Information

Molecular Formula

C₁₂H₁₅NS

SMILES

CC1=CC2=C(C=C1)SC=C2CCNC

InChI

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

InChIKey

PCWWEXBFZUKBRS-UHFFFAOYSA-N

Compound name

N-methyl-2-(5-methyl-1-benzothiophen-3-yl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 205.09251 Da
Monoisotopic Mass: 3.1
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]+	206.099786	142.7
[M+Na]+	228.081728	152.9
[M-H]-	204.085234	148.2
[M+NH4]+	223.126333	165.8
[M+K]+	244.055668	148.6
[M+H-H2O]+	188.089770	137.4
[M+HCOO]-	250.090711	164.3
[M+CH3COO]-	264.106361	188.4
[M+Na-2H]-	226.067176	147.0
[M]+	205.09196142	147.3
[M]-	205.09305858	147.3

Literature stripe

literature stripe

Patent stripe

patents stripe