CID 147948331

2166566-68-1

Structural Information

Molecular Formula
C8H4ClIS
SMILES
C1=CC2=C(C=C1Cl)C(=CS2)I
InChI
InChI=1S/C8H4ClIS/c9-5-1-2-8-6(3-5)7(10)4-11-8/h1-4H
InChIKey
QTWUPALVOACXGM-UHFFFAOYSA-N
Compound name
5-chloro-3-iodo-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.8767 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.88398 136.1
[M+Na]+ 316.86592 142.2
[M-H]- 292.86942 135.0
[M+NH4]+ 311.91052 155.9
[M+K]+ 332.83986 143.0
[M+H-H2O]+ 276.87396 129.1
[M+HCOO]- 338.87490 148.6
[M+CH3COO]- 352.89055 147.6
[M+Na-2H]- 314.85137 129.7
[M]+ 293.87615 139.1
[M]- 293.87725 139.1
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.