CID 119025200

7-bromo-2-(chloromethyl)-1-benzothiophene

Structural Information

Molecular Formula
C9H6BrClS
SMILES
C1=CC2=C(C(=C1)Br)SC(=C2)CCl
InChI
InChI=1S/C9H6BrClS/c10-8-3-1-2-6-4-7(5-11)12-9(6)8/h1-4H,5H2
InChIKey
PVIXHJLJTMDRHZ-UHFFFAOYSA-N
Compound name
7-bromo-2-(chloromethyl)-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.