CID 12350874

6608-49-7

Structural Information

Molecular Formula

C₇H₃Cl₂NO₂S₂

SMILES

C1=CC2=C(C=C1S(=O)(=O)Cl)N=C(S2)Cl

InChI

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

InChIKey

XMJQGQZTMSDKOR-UHFFFAOYSA-N

Compound name

2-chloro-1,3-benzothiazole-5-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
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]+	267.905496	149.9
[M+Na]+	289.887438	164.2
[M-H]-	265.890944	154.6
[M+NH4]+	284.932043	170.7
[M+K]+	305.861378	158.0
[M+H-H2O]+	249.895480	147.3
[M+HCOO]-	311.896421	155.0
[M+CH3COO]-	325.912071	163.6
[M+Na-2H]-	287.872886	153.4
[M]+	266.89767142	158.1
[M]-	266.89876858	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe