CID 7164593

863991-95-1

Structural Information

Molecular Formula

C₁₁H₁₁NS

SMILES

C1=CC=C(C(=C1)CN)C2=CC=CS2

InChI

InChI=1S/C11H11NS/c12-8-9-4-1-2-5-10(9)11-6-3-7-13-11/h1-7H,8,12H2

InChIKey

XKOHWVPLVRXZHX-UHFFFAOYSA-N

Compound name

(2-thiophen-2-ylphenyl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 24
Patents: 189.06122 Da
Monoisotopic Mass: 2.1
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]+	190.06850	138.8
[M+Na]+	212.05044	147.6
[M-H]-	188.05394	145.8
[M+NH4]+	207.09504	160.5
[M+K]+	228.02438	143.2
[M+H-H2O]+	172.05848	132.7
[M+HCOO]-	234.05942	160.3
[M+CH3COO]-	248.07507	152.8
[M+Na-2H]-	210.03589	141.5
[M]+	189.06067	138.8
[M]-	189.06177	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe