CID 10986413

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

Structural Information

Molecular Formula
C8H6OS
SMILES
C1C(=O)C2=CC=CC=C2S1
InChI
InChI=1S/C8H6OS/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4H,5H2
InChIKey
ADHAJDDBRUOZHJ-UHFFFAOYSA-N
Compound name
1-benzothiophen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1323
Patents

150.01393 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.021206 126.6
[M+Na]+ 173.003148 136.7
[M-H]- 149.006654 132.0
[M+NH4]+ 168.047753 151.7
[M+K]+ 188.977088 134.0
[M+H-H2O]+ 133.011190 122.3
[M+HCOO]- 195.012131 146.2
[M+CH3COO]- 209.027781 141.7
[M+Na-2H]- 170.988596 131.3
[M]+ 150.01338142 128.1
[M]- 150.01447858 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