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]+	192.084146	138.6
[M+Na]+	214.066088	149.2
[M-H]-	190.069594	143.8
[M+NH4]+	209.110693	162.0
[M+K]+	230.040028	144.8
[M+H-H2O]+	174.074130	133.5
[M+HCOO]-	236.075071	159.9
[M+CH3COO]-	250.090721	153.1
[M+Na-2H]-	212.051536	142.4
[M]+	191.07632142	141.8
[M]-	191.07741858	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe