CID 2779857

3-(bromomethyl)-5-chloro-1-benzothiophene

Structural Information

Molecular Formula
C9H6BrClS
SMILES
C1=CC2=C(C=C1Cl)C(=CS2)CBr
InChI
InChI=1S/C9H6BrClS/c10-4-6-5-12-9-2-1-7(11)3-8(6)9/h1-3,5H,4H2
InChIKey
FKQSFVITUNJLCY-UHFFFAOYSA-N
Compound name
3-(bromomethyl)-5-chloro-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

548
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 138.6
[M+Na]+ 282.89544 155.4
[M-H]- 258.89894 147.4
[M+NH4]+ 277.94004 164.4
[M+K]+ 298.86938 141.8
[M+H-H2O]+ 242.90348 141.3
[M+HCOO]- 304.90442 153.8
[M+CH3COO]- 318.92007 155.9
[M+Na-2H]- 280.88089 145.2
[M]+ 259.90567 163.0
[M]- 259.90677 163.0
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