CID 3542

84477-87-2

Structural Information

Molecular Formula

C₁₄H₁₇N₃O₂S

SMILES

CC1CNCCN1S(=O)(=O)C2=CC=CC3=C2C=CN=C3

InChI

InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3

InChIKey

BDVFVCGFMNCYPV-UHFFFAOYSA-N

Compound name

5-(2-methylpiperazin-1-yl)sulfonylisoquinoline

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 3563
References: 884
Patents: 291.10416 Da
Monoisotopic Mass: 1.0
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]+	292.11144	166.1
[M+Na]+	314.09338	173.6
[M-H]-	290.09688	167.7
[M+NH4]+	309.13798	178.1
[M+K]+	330.06732	167.7
[M+H-H2O]+	274.10142	157.6
[M+HCOO]-	336.10236	174.8
[M+CH3COO]-	350.11801	175.3
[M+Na-2H]-	312.07883	170.6
[M]+	291.10361	163.4
[M]-	291.10471	163.4

Literature stripe

literature stripe

Patent stripe

patents stripe