CID 120998

1084-55-5

Structural Information

Molecular Formula

C₁₂H₁₁NO₃S

SMILES

CC(=O)SCCN1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C12H11NO3S/c1-8(14)17-7-6-13-11(15)9-4-2-3-5-10(9)12(13)16/h2-5H,6-7H2,1H3

InChIKey

VPXAKDDAXOLZDV-UHFFFAOYSA-N

Compound name

S-[2-(1,3-dioxoisoindol-2-yl)ethyl] ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 249.04596 Da
Monoisotopic Mass: 1.9
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]+	250.05324	153.6
[M+Na]+	272.03518	163.5
[M-H]-	248.03868	157.4
[M+NH4]+	267.07978	173.4
[M+K]+	288.00912	159.9
[M+H-H2O]+	232.04322	148.0
[M+HCOO]-	294.04416	170.2
[M+CH3COO]-	308.05981	191.7
[M+Na-2H]-	270.02063	154.0
[M]+	249.04541	158.4
[M]-	249.04651	158.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe