CID 6454012

69061-17-2

Structural Information

Molecular Formula

C₁₃H₁₄ClNS

SMILES

C1=CC=C(C(=C1)CNCCC2=CC=CS2)Cl

InChI

InChI=1S/C13H14ClNS/c14-13-6-2-1-4-11(13)10-15-8-7-12-5-3-9-16-12/h1-6,9,15H,7-8,10H2

InChIKey

KEOKHDKWKYGPGO-UHFFFAOYSA-N

Compound name

N-[(2-chlorophenyl)methyl]-2-thiophen-2-ylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 251.05354 Da
Monoisotopic Mass: 3.6
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]+	252.06082	155.2
[M+Na]+	274.04276	168.7
[M+NH4]+	269.08736	165.8
[M+K]+	290.01670	159.1
[M-H]-	250.04626	160.9
[M+Na-2H]-	272.02821	163.9
[M]+	251.05299	159.6
[M]-	251.05409	159.6

Literature stripe

literature stripe

Patent stripe

patents stripe