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
2
Annotation Hits

11
References

2144
Patents

166.00885 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.01613 128.6
[M+Na]+ 188.99807 140.7
[M-H]- 165.00157 134.6
[M+NH4]+ 184.04267 155.0
[M+K]+ 204.97201 137.7
[M+H-H2O]+ 149.00611 124.8
[M+HCOO]- 211.00705 150.0
[M+CH3COO]- 225.02270 144.5
[M+Na-2H]- 186.98352 135.5
[M]+ 166.00830 132.6
[M]- 166.00940 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