CID 12221225

41512-06-5

Structural Information

Molecular Formula

C₆H₂BrClN₂O₂S₂

SMILES

C1=C(C2=NSN=C2C(=C1)Br)S(=O)(=O)Cl

InChI

InChI=1S/C6H2BrClN2O2S2/c7-3-1-2-4(14(8,11)12)6-5(3)9-13-10-6/h1-2H

InChIKey

CCRGYQMMVHOUPE-UHFFFAOYSA-N

Compound name

4-bromo-2,1,3-benzothiadiazole-7-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 311.84296 Da
Monoisotopic Mass: 2.5
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]+	312.850236	136.6
[M+Na]+	334.832178	155.3
[M-H]-	310.835684	143.6
[M+NH4]+	329.876783	158.2
[M+K]+	350.806118	141.8
[M+H-H2O]+	294.840220	139.6
[M+HCOO]-	356.841161	144.9
[M+CH3COO]-	370.856811	153.3
[M+Na-2H]-	332.817626	144.4
[M]+	311.84241142	162.5
[M]-	311.84350858	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe