CID 12350870

6608-50-0

Structural Information

Molecular Formula

C₇H₃Cl₂NO₂S₂

SMILES

C1=CC2=C(C=C1S(=O)(=O)Cl)SC(=N2)Cl

InChI

InChI=1S/C7H3Cl2NO2S2/c8-7-10-5-2-1-4(14(9,11)12)3-6(5)13-7/h1-3H

InChIKey

RLPMZVSKBOCSMU-UHFFFAOYSA-N

Compound name

2-chloro-1,3-benzothiazole-6-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 105
Patents: 266.89822 Da
Monoisotopic Mass: 3.4
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]+	267.90550	149.9
[M+Na]+	289.88744	164.2
[M-H]-	265.89094	154.6
[M+NH4]+	284.93204	170.7
[M+K]+	305.86138	158.0
[M+H-H2O]+	249.89548	147.3
[M+HCOO]-	311.89642	155.0
[M+CH3COO]-	325.91207	163.6
[M+Na-2H]-	287.87289	153.4
[M]+	266.89767	158.1
[M]-	266.89877	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe