CID 70780

Benzo[b]thiophene-3(2h)-one 1,1-dioxide

Structural Information

Molecular Formula
C8H6O3S
SMILES
C1C(=O)C2=CC=CC=C2S1(=O)=O
InChI
InChI=1S/C8H6O3S/c9-7-5-12(10,11)8-4-2-1-3-6(7)8/h1-4H,5H2
InChIKey
LXCYNALXWGQUIK-UHFFFAOYSA-N
Compound name
1,1-dioxo-1-benzothiophen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

785
Patents

182.00377 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.01105 131.5
[M+Na]+ 204.99299 143.5
[M-H]- 180.99649 137.4
[M+NH4]+ 200.03759 157.3
[M+K]+ 220.96693 140.6
[M+H-H2O]+ 165.00103 128.0
[M+HCOO]- 227.00197 151.8
[M+CH3COO]- 241.01762 175.3
[M+Na-2H]- 202.97844 137.2
[M]+ 182.00322 135.2
[M]- 182.00432 135.2
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