CID 15567171

3476-02-6

Structural Information

Molecular Formula

C₇H₄ClNO₃S

SMILES

C1=CC2=C(C(=C1)Cl)C(=O)NS2(=O)=O

InChI

InChI=1S/C7H4ClNO3S/c8-4-2-1-3-5-6(4)7(10)9-13(5,11)12/h1-3H,(H,9,10)

InChIKey

NNNBYOYSLQUCNI-UHFFFAOYSA-N

Compound name

4-chloro-1,1-dioxo-1,2-benzothiazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 122
Patents: 216.96004 Da
Monoisotopic Mass: 1.0
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]+	217.96732	139.9
[M+Na]+	239.94926	152.6
[M+NH4]+	234.99386	149.6
[M+K]+	255.92320	144.7
[M-H]-	215.95276	140.1
[M+Na-2H]-	237.93471	145.3
[M]+	216.95949	142.5
[M]-	216.96059	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe