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

3
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]+	240.03250	151.4
[M+Na]+	262.01444	162.3
[M+NH4]+	257.05904	158.2
[M+K]+	277.98838	157.5
[M-H]-	238.01794	150.6
[M+Na-2H]-	259.99989	154.2
[M]+	239.02467	153.0
[M]-	239.02577	153.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.