CID 335613

53387-66-9

Structural Information

Molecular Formula

C₁₁H₁₁NS

SMILES

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

InChI

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

InChIKey

MUAFFFYJFXPGHN-UHFFFAOYSA-N

Compound name

phenyl(thiophen-2-yl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 189.06122 Da
Monoisotopic Mass: 2.2
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	139.8
[M+Na]+	212.05044	147.3
[M-H]-	188.05394	146.5
[M+NH4]+	207.09504	161.1
[M+K]+	228.02438	143.5
[M+H-H2O]+	172.05848	133.6
[M+HCOO]-	234.05942	160.3
[M+CH3COO]-	248.07507	153.3
[M+Na-2H]-	210.03589	142.1
[M]+	189.06067	138.8
[M]-	189.06177	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe