CID 97582

3-bromo-1lambda6-benzothiophene-1,1-dione

Structural Information

Molecular Formula
C8H5BrO2S
SMILES
C1=CC=C2C(=C1)C(=CS2(=O)=O)Br
InChI
InChI=1S/C8H5BrO2S/c9-7-5-12(10,11)8-4-2-1-3-6(7)8/h1-5H
InChIKey
BWCBGYFBSVPRLL-UHFFFAOYSA-N
Compound name
3-bromo-1-benzothiophene 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

243.91936 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.92664 132.3
[M+Na]+ 266.90858 148.5
[M-H]- 242.91208 141.2
[M+NH4]+ 261.95318 159.4
[M+K]+ 282.88252 137.1
[M+H-H2O]+ 226.91662 135.1
[M+HCOO]- 288.91756 151.6
[M+CH3COO]- 302.93321 150.1
[M+Na-2H]- 264.89403 140.6
[M]+ 243.91881 155.3
[M]- 243.91991 155.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe