CID 18518842

(4-iodophenyl)methanethiol

Structural Information

Molecular Formula
C7H7IS
SMILES
C1=CC(=CC=C1CS)I
InChI
InChI=1S/C7H7IS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
InChIKey
OIMBYDFUXNAJSV-UHFFFAOYSA-N
Compound name
(4-iodophenyl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

249.93132 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.93860 133.8
[M+Na]+ 272.92054 135.8
[M-H]- 248.92404 131.0
[M+NH4]+ 267.96514 151.1
[M+K]+ 288.89448 139.1
[M+H-H2O]+ 232.92858 125.0
[M+HCOO]- 294.92952 148.5
[M+CH3COO]- 308.94517 182.3
[M+Na-2H]- 270.90599 126.5
[M]+ 249.93077 132.9
[M]- 249.93187 132.9
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

patents stripe