CID 69997

825-44-5

Structural Information

Molecular Formula
C8H6O2S
SMILES
C1=CC=C2C(=C1)C=CS2(=O)=O
InChI
InChI=1S/C8H6O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-6H
InChIKey
FRJNKYGTHPUSJR-UHFFFAOYSA-N
Compound name
1-benzothiophene 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

2212
Patents

166.00885 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.016126 128.6
[M+Na]+ 188.998068 140.7
[M-H]- 165.001574 134.6
[M+NH4]+ 184.042673 155.0
[M+K]+ 204.972008 137.7
[M+H-H2O]+ 149.006110 124.8
[M+HCOO]- 211.007051 150.0
[M+CH3COO]- 225.022701 144.5
[M+Na-2H]- 186.983516 135.5
[M]+ 166.00830142 132.6
[M]- 166.00939858 132.6
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