CID 188444

6-bromo-2-benzothiazolinone

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
2
Annotation Hits

1
References

367
Patents

228.9197 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.926976 128.9
[M+Na]+ 251.908918 145.3
[M-H]- 227.912424 135.4
[M+NH4]+ 246.953523 153.1
[M+K]+ 267.882858 132.9
[M+H-H2O]+ 211.916960 130.8
[M+HCOO]- 273.917901 147.0
[M+CH3COO]- 287.933551 146.1
[M+Na-2H]- 249.894366 136.6
[M]+ 228.91915142 150.6
[M]- 228.92024858 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

literature stripe

Patent stripe

patents stripe