CID 11097290

3-iodobenzo[b]thiophene

Structural Information

Molecular Formula
C8H5IS
SMILES
C1=CC=C2C(=C1)C(=CS2)I
InChI
InChI=1S/C8H5IS/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5H
InChIKey
XTYKQNXIPVCRJE-UHFFFAOYSA-N
Compound name
3-iodo-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

259.91568 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.92296 131.7
[M+Na]+ 282.90490 136.3
[M-H]- 258.90840 130.4
[M+NH4]+ 277.94950 151.7
[M+K]+ 298.87884 138.8
[M+H-H2O]+ 242.91294 123.7
[M+HCOO]- 304.91388 148.6
[M+CH3COO]- 318.92953 143.2
[M+Na-2H]- 280.89035 126.1
[M]+ 259.91513 132.6
[M]- 259.91623 132.6
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