CID 38348

Phthaloyl mpa

Structural Information

Molecular Formula

C₁₁H₁₁NO₂S

SMILES

CCCSN1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C11H11NO2S/c1-2-7-15-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,2,7H2,1H3

InChIKey

AZFZZWPVIHWVOE-UHFFFAOYSA-N

Compound name

2-propylsulfanylisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 221.05106 Da
Monoisotopic Mass: 1.8
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]+	222.058336	146.3
[M+Na]+	244.040278	156.8
[M-H]-	220.043784	150.2
[M+NH4]+	239.084883	167.5
[M+K]+	260.014218	153.1
[M+H-H2O]+	204.048320	140.8
[M+HCOO]-	266.049261	163.9
[M+CH3COO]-	280.064911	187.2
[M+Na-2H]-	242.025726	148.0
[M]+	221.05051142	150.7
[M]-	221.05160858	150.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe