CID 12221225

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

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

0
Patents

311.84296 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.85024 136.6
[M+Na]+ 334.83218 155.3
[M-H]- 310.83568 143.6
[M+NH4]+ 329.87678 158.2
[M+K]+ 350.80612 141.8
[M+H-H2O]+ 294.84022 139.6
[M+HCOO]- 356.84116 144.9
[M+CH3COO]- 370.85681 153.3
[M+Na-2H]- 332.81763 144.4
[M]+ 311.84241 162.5
[M]- 311.84351 162.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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