CID 138569

2-benzothiophene-1,3-dione

Structural Information

Molecular Formula
C8H4O2S
SMILES
C1=CC=C2C(=C1)C(=O)SC2=O
InChI
InChI=1S/C8H4O2S/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H
InChIKey
LYWRIGIFLAVWAF-UHFFFAOYSA-N
Compound name
2-benzothiophene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

163.9932 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.00048 128.7
[M+Na]+ 186.98242 139.8
[M-H]- 162.98592 134.4
[M+NH4]+ 182.02702 153.3
[M+K]+ 202.95636 136.9
[M+H-H2O]+ 146.99046 124.6
[M+HCOO]- 208.99140 148.7
[M+CH3COO]- 223.00705 174.4
[M+Na-2H]- 184.96787 132.9
[M]+ 163.99265 131.3
[M]- 163.99375 131.3
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