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

120
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 132.9
[M+Na]+ 248.93440 148.1
[M-H]- 224.93790 141.5
[M+NH4]+ 243.97900 158.9
[M+K]+ 264.90834 136.4
[M+H-H2O]+ 208.94244 134.9
[M+HCOO]- 270.94338 152.6
[M+CH3COO]- 284.95903 150.3
[M+Na-2H]- 246.91985 140.5
[M]+ 225.94463 155.4
[M]- 225.94573 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

No literature data available for this compound.

Patent stripe

patents stripe