CID 3545

84468-24-6

Structural Information

Molecular Formula

C₁₃H₁₅N₃O₂S

SMILES

C1CN(CCN1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3

InChI

InChI=1S/C13H15N3O2S/c17-19(18,16-8-6-14-7-9-16)13-3-1-2-11-10-15-5-4-12(11)13/h1-5,10,14H,6-9H2

InChIKey

UPTYCYWTFGTCCG-UHFFFAOYSA-N

Compound name

5-piperazin-1-ylsulfonylisoquinoline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 18
References: 223
Patents: 277.0885 Da
Monoisotopic Mass: 0.6
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]+	278.09578	161.2
[M+Na]+	300.07772	168.3
[M-H]-	276.08122	162.6
[M+NH4]+	295.12232	173.5
[M+K]+	316.05166	162.6
[M+H-H2O]+	260.08576	152.7
[M+HCOO]-	322.08670	170.3
[M+CH3COO]-	336.10235	170.5
[M+Na-2H]-	298.06317	166.9
[M]+	277.08795	157.7
[M]-	277.08905	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe