CID 4116575

14204-26-3

Structural Information

Molecular Formula

C₁₅H₁₁NO₂S

SMILES

C1=CC=C(C=C1)CSN2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C15H11NO2S/c17-14-12-8-4-5-9-13(12)15(18)16(14)19-10-11-6-2-1-3-7-11/h1-9H,10H2

InChIKey

XOAUPDRAKPXFQO-UHFFFAOYSA-N

Compound name

2-benzylsulfanylisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 269.05106 Da
Monoisotopic Mass: 2.4
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]+	270.05834	159.4
[M+Na]+	292.04028	173.7
[M+NH4]+	287.08488	168.6
[M+K]+	308.01422	165.3
[M-H]-	268.04378	163.5
[M+Na-2H]-	290.02573	166.5
[M]+	269.05051	163.1
[M]-	269.05161	163.1

Literature stripe

literature stripe

Patent stripe

patents stripe