CID 15567171

4-chloro-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione

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

113
Patents

216.96004 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.967316 136.9
[M+Na]+ 239.949258 150.2
[M-H]- 215.952764 140.3
[M+NH4]+ 234.993863 160.2
[M+K]+ 255.923198 145.0
[M+H-H2O]+ 199.957300 134.0
[M+HCOO]- 261.958241 150.0
[M+CH3COO]- 275.973891 177.5
[M+Na-2H]- 237.934706 141.5
[M]+ 216.95949142 141.0
[M]- 216.96058858 141.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe