CID 695718

131540-88-0

Structural Information

Molecular Formula

C₁₁H₁₃N₃O₂S

SMILES

C1CN(CCN1)C2=NS(=O)(=O)C3=CC=CC=C32

InChI

InChI=1S/C11H13N3O2S/c15-17(16)10-4-2-1-3-9(10)11(13-17)14-7-5-12-6-8-14/h1-4,12H,5-8H2

InChIKey

JPBXIPJNXUMSSQ-UHFFFAOYSA-N

Compound name

3-piperazin-1-yl-1,2-benzothiazole 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 39
Patents: 251.07285 Da
Monoisotopic Mass: -0.3
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]+	252.08013	153.4
[M+Na]+	274.06207	163.2
[M-H]-	250.06557	156.0
[M+NH4]+	269.10667	171.3
[M+K]+	290.03601	158.4
[M+H-H2O]+	234.07011	146.2
[M+HCOO]-	296.07105	165.8
[M+CH3COO]-	310.08670	164.8
[M+Na-2H]-	272.04752	156.8
[M]+	251.07230	151.7
[M]-	251.07340	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe