CID 591560

Benzo[b]thiophen-2(3h)-one

Structural Information

Molecular Formula
C8H6OS
SMILES
C1C2=CC=CC=C2SC1=O
InChI
InChI=1S/C8H6OS/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2
InChIKey
ARTAFUJPRUWRJK-UHFFFAOYSA-N
Compound name
3H-1-benzothiophen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

740
Patents

150.01393 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.02121 126.6
[M+Na]+ 173.00315 136.7
[M-H]- 149.00665 132.0
[M+NH4]+ 168.04775 151.7
[M+K]+ 188.97709 134.0
[M+H-H2O]+ 133.01119 122.3
[M+HCOO]- 195.01213 146.2
[M+CH3COO]- 209.02778 141.7
[M+Na-2H]- 170.98860 131.3
[M]+ 150.01338 128.1
[M]- 150.01448 128.1
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