CID 129236

120615-25-0

Structural Information

Molecular Formula

C₁₁H₁₂ClN₃O₂S

SMILES

C1=CC(=C2C=CN=CC2=C1S(=O)(=O)NCCN)Cl

InChI

InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2

InChIKey

OGKYMFFYOWUTKV-UHFFFAOYSA-N

Compound name

N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 44
References: 517
Patents: 285.03387 Da
Monoisotopic Mass: 0.8
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]+	286.04115	159.5
[M+Na]+	308.02309	171.7
[M+NH4]+	303.06769	167.3
[M+K]+	323.99703	163.4
[M-H]-	284.02659	161.6
[M+Na-2H]-	306.00854	165.5
[M]+	285.03332	162.5
[M]-	285.03442	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe