CID 25181207

1186650-03-2

Structural Information

Molecular Formula

C₁₃H₈INOS

SMILES

C1=CC=C2C(=C1)C(=O)N(S2)C3=CC(=CC=C3)I

InChI

InChI=1S/C13H8INOS/c14-9-4-3-5-10(8-9)15-13(16)11-6-1-2-7-12(11)17-15/h1-8H

InChIKey

PHZMAJFIJFHPHX-UHFFFAOYSA-N

Compound name

2-(3-iodophenyl)-1,2-benzothiazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 352.93713 Da
Monoisotopic Mass: 3.7
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]+	353.94441	154.2
[M+Na]+	375.92635	159.9
[M-H]-	351.92985	154.6
[M+NH4]+	370.97095	169.3
[M+K]+	391.90029	160.3
[M+H-H2O]+	335.93439	144.1
[M+HCOO]-	397.93533	170.0
[M+CH3COO]-	411.95098	164.3
[M+Na-2H]-	373.91180	147.4
[M]+	352.93658	156.1
[M]-	352.93768	156.1

Literature stripe

literature stripe

Patent stripe

patents stripe