CID 165940914

5-bromo-4-methoxy-2,3-dihydro-1lambda6-benzothiophene-1,1-dione

Structural Information

Molecular Formula
C9H9BrO3S
SMILES
COC1=C(C=CC2=C1CCS2(=O)=O)Br
InChI
InChI=1S/C9H9BrO3S/c1-13-9-6-4-5-14(11,12)8(6)3-2-7(9)10/h2-3H,4-5H2,1H3
InChIKey
YHTGTAVTFLZMCO-UHFFFAOYSA-N
Compound name
5-bromo-4-methoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

275.9456 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.952876 140.5
[M+Na]+ 298.934818 155.8
[M-H]- 274.938324 149.0
[M+NH4]+ 293.979423 166.3
[M+K]+ 314.908758 144.7
[M+H-H2O]+ 258.942860 143.1
[M+HCOO]- 320.943801 158.2
[M+CH3COO]- 334.959451 190.4
[M+Na-2H]- 296.920266 147.0
[M]+ 275.94505142 164.1
[M]- 275.94614858 164.1
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