CID 13458996

20044-28-4

Structural Information

Molecular Formula

C₁₀H₉NO₂S

SMILES

CSCN1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C10H9NO2S/c1-14-6-11-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3

InChIKey

WUIKSCRHSGEAQH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 2
Patents: 207.0354 Da
Monoisotopic Mass: 2.2
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]+	208.04268	141.7
[M+Na]+	230.02462	152.7
[M-H]-	206.02812	145.9
[M+NH4]+	225.06922	163.5
[M+K]+	245.99856	149.3
[M+H-H2O]+	190.03266	136.5
[M+HCOO]-	252.03360	159.7
[M+CH3COO]-	266.04925	184.2
[M+Na-2H]-	228.01007	144.0
[M]+	207.03485	145.8
[M]-	207.03595	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe