CID 343515

Nsc382976

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₅S

SMILES

CN(C)C1=CC2=C(C=C1)C(=O)N(C2=O)OS(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C16H14N2O5S/c1-17(2)11-8-9-13-14(10-11)16(20)18(15(13)19)23-24(21,22)12-6-4-3-5-7-12/h3-10H,1-2H3

InChIKey

ZFUPYILRFVCJEA-UHFFFAOYSA-N

Compound name

[5-(dimethylamino)-1,3-dioxoisoindol-2-yl] benzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 346.06235 Da
Monoisotopic Mass: 3.2
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]+	347.069626	176.7
[M+Na]+	369.051568	186.3
[M-H]-	345.055074	185.3
[M+NH4]+	364.096173	192.3
[M+K]+	385.025508	183.4
[M+H-H2O]+	329.059610	169.6
[M+HCOO]-	391.060551	194.8
[M+CH3COO]-	405.076201	213.0
[M+Na-2H]-	367.037016	179.6
[M]+	346.06180142	183.6
[M]-	346.06289858	183.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.