CID 6454240

Benzo(b)thiophene-3-ol 1,1-dioxide

Structural Information

Molecular Formula
C8H6O3S
SMILES
C1=CC=C2C(=C1)C(=CS2(=O)=O)O
InChI
InChI=1S/C8H6O3S/c9-7-5-12(10,11)8-4-2-1-3-6(7)8/h1-5,9H
InChIKey
ZJQZMNWBIAVMJK-UHFFFAOYSA-N
Compound name
1,1-dioxo-1-benzothiophen-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

182.00377 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.011046 131.6
[M+Na]+ 204.992988 143.9
[M-H]- 180.996494 136.4
[M+NH4]+ 200.037593 156.8
[M+K]+ 220.966928 140.4
[M+H-H2O]+ 165.001030 128.2
[M+HCOO]- 227.001971 151.5
[M+CH3COO]- 241.017621 173.3
[M+Na-2H]- 202.978436 137.7
[M]+ 182.00322142 135.5
[M]- 182.00431858 135.5
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