CID 1960

A-3 hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₃ClN₂O₂S

SMILES

C1=CC2=C(C=CC=C2Cl)C(=C1)S(=O)(=O)NCCN

InChI

InChI=1S/C12H13ClN2O2S/c13-11-5-1-4-10-9(11)3-2-6-12(10)18(16,17)15-8-7-14/h1-6,15H,7-8,14H2

InChIKey

ACIMRXKJKQGBGL-UHFFFAOYSA-N

Compound name

N-(2-aminoethyl)-5-chloronaphthalene-1-sulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 18
References: 65
Patents: 284.03864 Da
Monoisotopic Mass: 1.8
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]+	285.04592	159.9
[M+Na]+	307.02786	172.1
[M+NH4]+	302.07246	168.3
[M+K]+	323.00180	163.3
[M-H]-	283.03136	162.8
[M+Na-2H]-	305.01331	166.1
[M]+	284.03809	163.2
[M]-	284.03919	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe