CID 284423

2,3-dihydro-1lambda6-benzothiophene-1,1-dione

Structural Information

Molecular Formula
C8H8O2S
SMILES
C1CS(=O)(=O)C2=CC=CC=C21
InChI
InChI=1S/C8H8O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-4H,5-6H2
InChIKey
NKPTVQFJWGCELJ-UHFFFAOYSA-N
Compound name
2,3-dihydro-1-benzothiophene 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1299
Patents

168.0245 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.03178 130.1
[M+Na]+ 191.01372 141.1
[M-H]- 167.01722 135.6
[M+NH4]+ 186.05832 156.3
[M+K]+ 206.98766 138.3
[M+H-H2O]+ 151.02176 126.2
[M+HCOO]- 213.02270 150.0
[M+CH3COO]- 227.03835 173.0
[M+Na-2H]- 188.99917 136.1
[M]+ 168.02395 132.6
[M]- 168.02505 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