CID 444808

2-iodobenzylthio group

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

249.93132 Da
Monoisotopic Mass

3.0
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

literature stripe

Patent stripe

patents stripe