CID 99990161

Dtxsid401028455

Structural Information

Molecular Formula

C₁₀H₉NO₄S

SMILES

CS(=O)(=O)CN1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C10H9NO4S/c1-16(14,15)6-11-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3

InChIKey

DDKXBPDRLYOKTB-UHFFFAOYSA-N

Compound name

2-(methylsulfonylmethyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 239.02522 Da
Monoisotopic Mass: 1.0
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]+	240.032496	148.7
[M+Na]+	262.014438	160.0
[M-H]-	238.017944	153.0
[M+NH4]+	257.059043	168.9
[M+K]+	277.988378	156.9
[M+H-H2O]+	222.022480	143.9
[M+HCOO]-	284.023421	165.8
[M+CH3COO]-	298.039071	187.3
[M+Na-2H]-	259.999886	152.3
[M]+	239.02467142	153.8
[M]-	239.02576858	153.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.