CID 23791

Nsc 84019

Structural Information

Molecular Formula

C₁₃H₁₆ClNS

SMILES

CCN(CCCl)CC1=CSC2=CC=CC=C21

InChI

InChI=1S/C13H16ClNS/c1-2-15(8-7-14)9-11-10-16-13-6-4-3-5-12(11)13/h3-6,10H,2,7-9H2,1H3

InChIKey

VNBKKQQMWUXKOW-UHFFFAOYSA-N

Compound name

N-(1-benzothiophen-3-ylmethyl)-2-chloro-N-ethylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 253.0692 Da
Monoisotopic Mass: 3.7
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]+	254.07648	156.2
[M+Na]+	276.05842	165.8
[M-H]-	252.06192	162.4
[M+NH4]+	271.10302	178.4
[M+K]+	292.03236	160.8
[M+H-H2O]+	236.06646	150.8
[M+HCOO]-	298.06740	173.2
[M+CH3COO]-	312.08305	197.4
[M+Na-2H]-	274.04387	159.2
[M]+	253.06865	163.8
[M]-	253.06975	163.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe