CID 656900

4-iodobenzene-1-thiol

Structural Information

Molecular Formula
C6H5IS
SMILES
C1=CC(=CC=C1S)I
InChI
InChI=1S/C6H5IS/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChIKey
IKZUTVQEBGHQJA-UHFFFAOYSA-N
Compound name
4-iodobenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1927
Patents

235.91566 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.92294 128.9
[M+Na]+ 258.90488 131.5
[M-H]- 234.90838 126.4
[M+NH4]+ 253.94948 146.9
[M+K]+ 274.87882 135.0
[M+H-H2O]+ 218.91292 120.4
[M+HCOO]- 280.91386 144.0
[M+CH3COO]- 294.92951 179.4
[M+Na-2H]- 256.89033 122.2
[M]+ 235.91511 127.8
[M]- 235.91621 127.8
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