CID 12094208

4-bromobenzo[b]thiophene

Structural Information

Molecular Formula
C8H5BrS
SMILES
C1=CC2=C(C=CS2)C(=C1)Br
InChI
InChI=1S/C8H5BrS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H
InChIKey
QPBSEYFVZDMBFW-UHFFFAOYSA-N
Compound name
4-bromo-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

659
Patents

211.92953 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.93681 124.9
[M+Na]+ 234.91875 130.1
[M+NH4]+ 229.96335 132.6
[M+K]+ 250.89269 128.8
[M-H]- 210.92225 127.3
[M+Na-2H]- 232.90420 130.4
[M]+ 211.92898 125.8
[M]- 211.93008 125.8
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