CID 4912765

62425-99-4

Structural Information

Molecular Formula
C7H4ClNO3S2
SMILES
C1=CC2=C(C=C1S(=O)(=O)Cl)SC(=O)N2
InChI
InChI=1S/C7H4ClNO3S2/c8-14(11,12)4-1-2-5-6(3-4)13-7(10)9-5/h1-3H,(H,9,10)
InChIKey
XTLMRZGHSSZIIR-UHFFFAOYSA-N
Compound name
2-oxo-3H-1,3-benzothiazole-6-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

248.93211 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.93939 146.9
[M+Na]+ 271.92133 160.8
[M-H]- 247.92483 150.6
[M+NH4]+ 266.96593 167.2
[M+K]+ 287.89527 154.3
[M+H-H2O]+ 231.92937 143.8
[M+HCOO]- 293.93031 155.9
[M+CH3COO]- 307.94596 181.4
[M+Na-2H]- 269.90678 151.1
[M]+ 248.93156 153.4
[M]- 248.93266 153.4
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