CID 154577098

5-bromo-1-methyl-3h-1lambda6,2-benzothiazol-1-one

Structural Information

Molecular Formula
C8H8BrNOS
SMILES
CS1(=NCC2=C1C=CC(=C2)Br)=O
InChI
InChI=1S/C8H8BrNOS/c1-12(11)8-3-2-7(9)4-6(8)5-10-12/h2-4H,5H2,1H3
InChIKey
SAVFGEKSJJCJEE-UHFFFAOYSA-N
Compound name
5-bromo-1-methyl-3H-1,2-benzothiazole 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.951 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.95828 132.5
[M+Na]+ 267.94022 148.7
[M-H]- 243.94372 140.0
[M+NH4]+ 262.98482 158.5
[M+K]+ 283.91416 137.4
[M+H-H2O]+ 227.94826 134.6
[M+HCOO]- 289.94920 150.4
[M+CH3COO]- 303.96485 149.8
[M+Na-2H]- 265.92567 140.6
[M]+ 244.95045 155.4
[M]- 244.95155 155.4
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.