CID 188444

62266-82-4

Structural Information

Molecular Formula
C7H4BrNOS
SMILES
C1=CC2=C(C=C1Br)SC(=O)N2
InChI
InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
InChIKey
HECJMTPEVWQFCY-UHFFFAOYSA-N
Compound name
6-bromo-3H-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

354
Patents

228.9197 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.92698 129.3
[M+Na]+ 251.90892 133.9
[M+NH4]+ 246.95352 135.3
[M+K]+ 267.88286 133.6
[M-H]- 227.91242 129.9
[M+Na-2H]- 249.89437 133.2
[M]+ 228.91915 129.4
[M]- 228.92025 129.4
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