CID 19375718

139487-07-3

Structural Information

Molecular Formula
C9H8BrNOS
SMILES
CN1C2=C(C=C(C=C2)CBr)SC1=O
InChI
InChI=1S/C9H8BrNOS/c1-11-7-3-2-6(5-10)4-8(7)13-9(11)12/h2-4H,5H2,1H3
InChIKey
GSAPDPCHDJTVQB-UHFFFAOYSA-N
Compound name
6-(bromomethyl)-3-methyl-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

256.951 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.95828 137.1
[M+Na]+ 279.94022 153.8
[M-H]- 255.94372 144.9
[M+NH4]+ 274.98482 161.1
[M+K]+ 295.91416 141.8
[M+H-H2O]+ 239.94826 138.4
[M+HCOO]- 301.94920 155.9
[M+CH3COO]- 315.96485 154.3
[M+Na-2H]- 277.92567 143.5
[M]+ 256.95045 161.4
[M]- 256.95155 161.4
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

patents stripe