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

3
Annotation Hits: 44
References: 370
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]+	286.041146	158.4
[M+Na]+	308.023088	167.9
[M-H]-	284.026594	161.4
[M+NH4]+	303.067693	174.7
[M+K]+	323.997028	161.9
[M+H-H2O]+	268.031130	152.5
[M+HCOO]-	330.032071	171.7
[M+CH3COO]-	344.047721	199.4
[M+Na-2H]-	306.008536	165.0
[M]+	285.03332142	161.8
[M]-	285.03441858	161.8

Literature stripe

literature stripe

Patent stripe

patents stripe