CID 100807

46149-10-4

Structural Information

Molecular Formula
C7H4ClNO3S
SMILES
C1=CC2=C(C=C1Cl)S(=O)(=O)NC2=O
InChI
InChI=1S/C7H4ClNO3S/c8-4-1-2-5-6(3-4)13(11,12)9-7(5)10/h1-3H,(H,9,10)
InChIKey
QQRRMRLXOFZGIB-UHFFFAOYSA-N
Compound name
6-chloro-1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

216.96004 Da
Monoisotopic Mass

1.5
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

No literature data available for this compound.

Patent stripe

patents stripe