CID 40599

52994-61-3

Structural Information

Molecular Formula

C₁₁H₁₃NS

SMILES

CNCCC1=CSC2=CC=CC=C21

InChI

InChI=1S/C11H13NS/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12H,6-7H2,1H3

InChIKey

UWWLQUATUMACJU-UHFFFAOYSA-N

Compound name

2-(1-benzothiophen-3-yl)-N-methylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 191.07687 Da
Monoisotopic Mass: 2.8
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]+	192.084146	138.2
[M+Na]+	214.066088	148.0
[M-H]-	190.069594	143.6
[M+NH4]+	209.110693	161.6
[M+K]+	230.040028	144.0
[M+H-H2O]+	174.074130	132.9
[M+HCOO]-	236.075071	160.2
[M+CH3COO]-	250.090721	152.7
[M+Na-2H]-	212.051536	143.7
[M]+	191.07632142	142.1
[M]-	191.07741858	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe