CID 12398623

3-(bromomethyl)-4-chloro-1-benzothiophene

Structural Information

Molecular Formula
C9H6BrClS
SMILES
C1=CC2=C(C(=C1)Cl)C(=CS2)CBr
InChI
InChI=1S/C9H6BrClS/c10-4-6-5-12-8-3-1-2-7(11)9(6)8/h1-3,5H,4H2
InChIKey
SWCYQEDINMUYPH-UHFFFAOYSA-N
Compound name
3-(bromomethyl)-4-chloro-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

259.90622 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.91350 136.4
[M+Na]+ 282.89544 142.4
[M+NH4]+ 277.94004 144.0
[M+K]+ 298.86938 140.0
[M-H]- 258.89894 138.7
[M+Na-2H]- 280.88089 141.3
[M]+ 259.90567 137.6
[M]- 259.90677 137.6
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