CID 13642605

10133-20-7

Structural Information

Molecular Formula
C9H7BrS
SMILES
C1=CC=C2C(=C1)C=C(S2)CBr
InChI
InChI=1S/C9H7BrS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5H,6H2
InChIKey
HGPATVJUCMLGIY-UHFFFAOYSA-N
Compound name
2-(bromomethyl)-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

144
Patents

225.94518 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.952456 132.9
[M+Na]+ 248.934398 148.1
[M-H]- 224.937904 141.5
[M+NH4]+ 243.979003 158.9
[M+K]+ 264.908338 136.4
[M+H-H2O]+ 208.942440 134.9
[M+HCOO]- 270.943381 152.6
[M+CH3COO]- 284.959031 150.3
[M+Na-2H]- 246.919846 140.5
[M]+ 225.94463142 155.4
[M]- 225.94572858 155.4
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