CID 210011

20841-36-5

Structural Information

Molecular Formula

C₁₁H₁₃NS

SMILES

CC1=CC2=C(C=C1)SC=C2CCN

InChI

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

InChIKey

AHGVUNTZIGJFRY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 191.07687 Da
Monoisotopic Mass: 2.6
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]+	192.08415	139.0
[M+Na]+	214.06609	152.1
[M+NH4]+	209.11069	149.7
[M+K]+	230.04003	144.0
[M-H]-	190.06959	143.2
[M+Na-2H]-	212.05154	145.8
[M]+	191.07632	142.6
[M]-	191.07742	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe