CID 64783

567-19-1

Structural Information

Molecular Formula

C₇H₄ClNO₂S

SMILES

C1=CC=C2C(=C1)C(=NS2(=O)=O)Cl

InChI

InChI=1S/C7H4ClNO2S/c8-7-5-3-1-2-4-6(5)12(10,11)9-7/h1-4H

InChIKey

VBEJRJPHNPIURV-UHFFFAOYSA-N

Compound name

3-chloro-1,2-benzothiazole 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 343
Patents: 200.96513 Da
Monoisotopic Mass: 1.4
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]+	201.97241	133.3
[M+Na]+	223.95435	147.3
[M-H]-	199.95785	138.2
[M+NH4]+	218.99895	158.1
[M+K]+	239.92829	142.9
[M+H-H2O]+	183.96239	129.7
[M+HCOO]-	245.96333	149.1
[M+CH3COO]-	259.97898	148.8
[M+Na-2H]-	221.93980	139.6
[M]+	200.96458	139.5
[M]-	200.96568	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe