CID 535203

309735-29-3

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₂S

SMILES

C1CCCN(CC1)C2=NS(=O)(=O)C3=CC=CC=C32

InChI

InChI=1S/C13H16N2O2S/c16-18(17)12-8-4-3-7-11(12)13(14-18)15-9-5-1-2-6-10-15/h3-4,7-8H,1-2,5-6,9-10H2

InChIKey

XRMSASBXSGVRLP-UHFFFAOYSA-N

Compound name

3-(azepan-1-yl)-1,2-benzothiazole 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 5
Patents: 264.09326 Da
Monoisotopic Mass: 1.6
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]+	265.100536	159.8
[M+Na]+	287.082478	167.1
[M-H]-	263.085984	165.8
[M+NH4]+	282.127083	177.7
[M+K]+	303.056418	166.4
[M+H-H2O]+	247.090520	152.3
[M+HCOO]-	309.091461	173.5
[M+CH3COO]-	323.107111	170.8
[M+Na-2H]-	285.067926	161.6
[M]+	264.09271142	156.5
[M]-	264.09380858	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe