CID 123250

7342-82-7

Structural Information

Molecular Formula
C8H5BrS
SMILES
C1=CC=C2C(=C1)C(=CS2)Br
InChI
InChI=1S/C8H5BrS/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5H
InChIKey
SRWDQSRTOOMPMO-UHFFFAOYSA-N
Compound name
3-bromo-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1462
Patents

211.92953 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.93681 128.3
[M+Na]+ 234.91875 143.9
[M-H]- 210.92225 137.0
[M+NH4]+ 229.96335 154.8
[M+K]+ 250.89269 132.4
[M+H-H2O]+ 194.92679 130.4
[M+HCOO]- 256.92773 148.3
[M+CH3COO]- 270.94338 146.1
[M+Na-2H]- 232.90420 136.4
[M]+ 211.92898 150.4
[M]- 211.93008 150.4
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