CID 11160498

5-(bromomethyl)benzo[b]thiophene

Structural Information

Molecular Formula
C9H7BrS
SMILES
C1=CC2=C(C=CS2)C=C1CBr
InChI
InChI=1S/C9H7BrS/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5H,6H2
InChIKey
FOQVMHRXEHFCNW-UHFFFAOYSA-N
Compound name
5-(bromomethyl)-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

118
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

No literature data available for this compound.

Patent stripe

patents stripe