CID 145875931

2137981-11-2

Structural Information

Molecular Formula
C7H4BrNOS
SMILES
C1=CC2=C(C(=C1)Br)C(=O)NS2
InChI
InChI=1S/C7H4BrNOS/c8-4-2-1-3-5-6(4)7(10)9-11-5/h1-3H,(H,9,10)
InChIKey
SKQSWWBPKMUEHL-UHFFFAOYSA-N
Compound name
4-bromo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.9197 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.92698 128.9
[M+Na]+ 251.90892 145.3
[M-H]- 227.91242 135.4
[M+NH4]+ 246.95352 153.1
[M+K]+ 267.88286 132.9
[M+H-H2O]+ 211.91696 130.8
[M+HCOO]- 273.91790 147.0
[M+CH3COO]- 287.93355 146.1
[M+Na-2H]- 249.89437 136.6
[M]+ 228.91915 150.6
[M]- 228.92025 150.6
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

No patent data available for this compound.