CID 5383918

1-benzothiophene 1-oxide

Structural Information

Molecular Formula
C8H6OS
SMILES
C1=CC=C2C(=C1)C=CS2=O
InChI
InChI=1S/C8H6OS/c9-10-6-5-7-3-1-2-4-8(7)10/h1-6H
InChIKey
TVBBBGXDQQURHJ-UHFFFAOYSA-N
Compound name
1-benzothiophene 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1105
Patents

150.01393 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.02121 125.4
[M+Na]+ 173.00315 136.6
[M-H]- 149.00665 131.2
[M+NH4]+ 168.04775 150.7
[M+K]+ 188.97709 133.6
[M+H-H2O]+ 133.01119 121.2
[M+HCOO]- 195.01213 146.5
[M+CH3COO]- 209.02778 141.1
[M+Na-2H]- 170.98860 131.0
[M]+ 150.01338 128.3
[M]- 150.01448 128.3
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