CID 145310

2-iodophenyl isothiocyanate

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)N=C=S)I

InChI

InChI=1S/C7H4INS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H

InChIKey

ODOTYLQYSDVPMA-UHFFFAOYSA-N

Compound name

1-iodo-2-isothiocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 152
Patents: 260.91092 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	261.91820	139.5
[M+Na]+	283.90014	145.0
[M+NH4]+	278.94474	144.9
[M+K]+	299.87408	138.9
[M-H]-	259.90364	137.0
[M+Na-2H]-	281.88559	134.6
[M]+	260.91037	139.0
[M]-	260.91147	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe