CID 3062039

80154-90-1

Structural Information

Molecular Formula

C₁₃H₁₅NOS

SMILES

COC1=CC=C(C=C1)CC(C2=CC=CS2)N

InChI

InChI=1S/C13H15NOS/c1-15-11-6-4-10(5-7-11)9-12(14)13-3-2-8-16-13/h2-8,12H,9,14H2,1H3

InChIKey

MCOBRMBKOUUEDM-UHFFFAOYSA-N

Compound name

2-(4-methoxyphenyl)-1-thiophen-2-ylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 233.08743 Da
Monoisotopic Mass: 2.5
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]+	234.09471	152.3
[M+Na]+	256.07665	159.6
[M-H]-	232.08015	158.9
[M+NH4]+	251.12125	172.0
[M+K]+	272.05059	155.8
[M+H-H2O]+	216.08469	145.6
[M+HCOO]-	278.08563	172.3
[M+CH3COO]-	292.10128	190.8
[M+Na-2H]-	254.06210	152.9
[M]+	233.08688	153.7
[M]-	233.08798	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe