CID 161114

15199-26-5

Structural Information

Molecular Formula

C₁₅H₁₁NO₂S

SMILES

CC1=CC=C(C=C1)SN2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C15H11NO2S/c1-10-6-8-11(9-7-10)19-16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9H,1H3

InChIKey

JQDALPOOQVVODE-UHFFFAOYSA-N

Compound name

2-(4-methylphenyl)sulfanylisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 269.05106 Da
Monoisotopic Mass: 2.8
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]+	270.058336	158.9
[M+Na]+	292.040278	170.1
[M-H]-	268.043784	166.4
[M+NH4]+	287.084883	178.0
[M+K]+	308.014218	164.8
[M+H-H2O]+	252.048320	152.4
[M+HCOO]-	314.049261	176.8
[M+CH3COO]-	328.064911	172.2
[M+Na-2H]-	290.025726	160.3
[M]+	269.05051142	162.7
[M]-	269.05160858	162.7

Literature stripe

literature stripe

Patent stripe

patents stripe