CID 56594108

1240288-81-6

Structural Information

Molecular Formula
C8H5BrO3S
SMILES
C1C(=O)C2=C(S1(=O)=O)C=C(C=C2)Br
InChI
InChI=1S/C8H5BrO3S/c9-5-1-2-6-7(10)4-13(11,12)8(6)3-5/h1-3H,4H2
InChIKey
QTXHBBJTEIPETO-UHFFFAOYSA-N
Compound name
6-bromo-1,1-dioxo-1-benzothiophen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

259.91428 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.92156 134.8
[M+Na]+ 282.90350 150.8
[M-H]- 258.90700 143.5
[M+NH4]+ 277.94810 161.2
[M+K]+ 298.87744 139.4
[M+H-H2O]+ 242.91154 137.6
[M+HCOO]- 304.91248 153.0
[M+CH3COO]- 318.92813 186.8
[M+Na-2H]- 280.88895 141.8
[M]+ 259.91373 157.5
[M]- 259.91483 157.5
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