CID 91666237

2-bromo-6,7-dihydrobenzo[d]thiazol-4(5h)-one

Structural Information

Molecular Formula
C7H6BrNOS
SMILES
C1CC2=C(C(=O)C1)N=C(S2)Br
InChI
InChI=1S/C7H6BrNOS/c8-7-9-6-4(10)2-1-3-5(6)11-7/h1-3H2
InChIKey
HETQKOGDGWAIAG-UHFFFAOYSA-N
Compound name
2-bromo-6,7-dihydro-5H-1,3-benzothiazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

230.93535 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.94263 133.4
[M+Na]+ 253.92457 147.2
[M-H]- 229.92807 140.0
[M+NH4]+ 248.96917 157.7
[M+K]+ 269.89851 136.3
[M+H-H2O]+ 213.93261 134.9
[M+HCOO]- 275.93355 148.8
[M+CH3COO]- 289.94920 149.5
[M+Na-2H]- 251.91002 138.7
[M]+ 230.93480 152.7
[M]- 230.93590 152.7
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