CID 11264641

3-(bromomethyl)benzo[b]thiophene

Structural Information

Molecular Formula
C9H7BrS
SMILES
C1=CC=C2C(=C1)C(=CS2)CBr
InChI
InChI=1S/C9H7BrS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6H,5H2
InChIKey
WYKHJZSILIVQKU-UHFFFAOYSA-N
Compound name
3-(bromomethyl)-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

225.94518 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.95246 129.5
[M+Na]+ 248.93440 134.5
[M+NH4]+ 243.97900 136.9
[M+K]+ 264.90834 132.8
[M-H]- 224.93790 131.8
[M+Na-2H]- 246.91985 134.6
[M]+ 225.94463 130.2
[M]- 225.94573 130.2
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