CID 21790411

5-bromo-3-(bromomethyl)benzo[b]thiophene

Structural Information

Molecular Formula
C9H6Br2S
SMILES
C1=CC2=C(C=C1Br)C(=CS2)CBr
InChI
InChI=1S/C9H6Br2S/c10-4-6-5-12-9-2-1-7(11)3-8(6)9/h1-3,5H,4H2
InChIKey
BCLKMDBUQJYWDZ-UHFFFAOYSA-N
Compound name
5-bromo-3-(bromomethyl)-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

303.8557 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.86298 136.7
[M+Na]+ 326.84492 132.9
[M+NH4]+ 321.88952 140.2
[M+K]+ 342.81886 138.6
[M-H]- 302.84842 138.4
[M+Na-2H]- 324.83037 139.4
[M]+ 303.85515 135.9
[M]- 303.85625 135.9
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