CID 167485

15864-53-6

Structural Information

Molecular Formula

C₇H₃Cl₂NO₂S

SMILES

C1=CC2=C(C=C1Cl)S(=O)(=O)N=C2Cl

InChI

InChI=1S/C7H3Cl2NO2S/c8-4-1-2-5-6(3-4)13(11,12)10-7(5)9/h1-3H

InChIKey

VJJUJEMEUPXOOB-UHFFFAOYSA-N

Compound name

3,6-dichloro-1,2-benzothiazole 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 234.92615 Da
Monoisotopic Mass: 2.3
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]+	235.933426	138.7
[M+Na]+	257.915368	153.6
[M-H]-	233.918874	143.3
[M+NH4]+	252.959973	162.6
[M+K]+	273.889308	148.0
[M+H-H2O]+	217.923410	136.1
[M+HCOO]-	279.924351	149.3
[M+CH3COO]-	293.940001	153.7
[M+Na-2H]-	255.900816	143.6
[M]+	234.92560142	146.0
[M]-	234.92669858	146.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe