CID 7221

Benzo[b]thiophene

Structural Information

Molecular Formula
C8H6S
SMILES
C1=CC=C2C(=C1)C=CS2
InChI
InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
InChIKey
FCEHBMOGCRZNNI-UHFFFAOYSA-N
Compound name
1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

550
References

105735
Patents

134.01903 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.02631 121.3
[M+Na]+ 157.00825 132.6
[M-H]- 133.01175 127.1
[M+NH4]+ 152.05285 147.2
[M+K]+ 172.98219 129.6
[M+H-H2O]+ 117.01629 117.0
[M+HCOO]- 179.01723 143.5
[M+CH3COO]- 193.03288 137.4
[M+Na-2H]- 154.99370 128.5
[M]+ 134.01848 124.5
[M]- 134.01958 124.5
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