CID 2056340

Pentyl 2-(4-methoxyphenyl)-1,3-dioxo-2,3-dihydro-1h-isoindole-5-carboxylate

Structural Information

Molecular Formula

C₂₁H₂₁NO₅

SMILES

CCCCCOC(=O)C1=CC2=C(C=C1)C(=O)N(C2=O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C21H21NO5/c1-3-4-5-12-27-21(25)14-6-11-17-18(13-14)20(24)22(19(17)23)15-7-9-16(26-2)10-8-15/h6-11,13H,3-5,12H2,1-2H3

InChIKey

CALUPDFONGNRKO-UHFFFAOYSA-N

Compound name

pentyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 367.14197 Da
Monoisotopic Mass: 4.1
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]+	368.149246	186.2
[M+Na]+	390.131188	194.4
[M-H]-	366.134694	192.8
[M+NH4]+	385.175793	200.2
[M+K]+	406.105128	190.4
[M+H-H2O]+	350.139230	177.8
[M+HCOO]-	412.140171	206.4
[M+CH3COO]-	426.155821	217.6
[M+Na-2H]-	388.116636	185.6
[M]+	367.14142142	192.6
[M]-	367.14251858	192.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.