CID 18525825

884507-27-1

Structural Information

Molecular Formula

C₁₂H₁₃NS

SMILES

CNCC1=CC(=CC=C1)C2=CSC=C2

InChI

InChI=1S/C12H13NS/c1-13-8-10-3-2-4-11(7-10)12-5-6-14-9-12/h2-7,9,13H,8H2,1H3

InChIKey

SNXSVYZFYWVLHK-UHFFFAOYSA-N

Compound name

N-methyl-1-(3-thiophen-3-ylphenyl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 203.07687 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]+	204.084146	142.9
[M+Na]+	226.066088	151.2
[M-H]-	202.069594	150.2
[M+NH4]+	221.110693	164.3
[M+K]+	242.040028	147.1
[M+H-H2O]+	186.074130	136.6
[M+HCOO]-	248.075071	164.8
[M+CH3COO]-	262.090721	156.7
[M+Na-2H]-	224.051536	146.1
[M]+	203.07632142	144.2
[M]-	203.07741858	144.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.