CID 13740961

Dtxsid001028453

Structural Information

Molecular Formula

C₁₀H₉NO₃S

SMILES

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

InChI

InChI=1S/C10H9NO3S/c1-15(14)6-11-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3

InChIKey

VVBSXGVDMYKQBZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 223.03032 Da
Monoisotopic Mass: 0.5
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]+	224.03760	144.7
[M+Na]+	246.01954	155.4
[M-H]-	222.02304	148.8
[M+NH4]+	241.06414	165.5
[M+K]+	261.99348	152.3
[M+H-H2O]+	206.02758	139.5
[M+HCOO]-	268.02852	161.9
[M+CH3COO]-	282.04417	186.4
[M+Na-2H]-	244.00499	146.0
[M]+	223.02977	148.9
[M]-	223.03087	148.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.