PubChemLite - O-[2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)ethyl]6-chloronicotinoyl(4-ethoxyphenyl)thiocarbamate (C24H18ClN3O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N(C(=O)C2=CN=C(C=C2)Cl)C(=S)OCCN3C(=O)C4=CC=CC=C4C3=O

InChI

InChI=1S/C24H18ClN3O5S/c1-32-17-9-7-16(8-10-17)28(21(29)15-6-11-20(25)26-14-15)24(34)33-13-12-27-22(30)18-4-2-3-5-19(18)23(27)31/h2-11,14H,12-13H2,1H3

InChIKey

QJHIRJPHGGIPQN-UHFFFAOYSA-N

Compound name

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(6-chloropyridine-3-carbonyl)-N-(4-methoxyphenyl)carbamothioate

Related CIDs

2D Structure

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]+	496.07286	214.7
[M+Na]+	518.05480	222.4
[M-H]-	494.05830	224.5
[M+NH4]+	513.09940	223.1
[M+K]+	534.02874	217.2
[M+H-H2O]+	478.06284	205.5
[M+HCOO]-	540.06378	225.1
[M+CH3COO]-	554.07943	239.1
[M+Na-2H]-	516.04025	212.2
[M]+	495.06503	223.8
[M]-	495.06613	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.07286

214.7

[M+Na]+

518.05480

222.4

[M-H]-

494.05830

224.5

[M+NH4]+

513.09940

223.1

[M+K]+

534.02874

217.2

[M+H-H2O]+

478.06284

205.5

[M+HCOO]-

540.06378

225.1

[M+CH3COO]-

554.07943

239.1

[M+Na-2H]-

516.04025

212.2

[M]+

495.06503

223.8

[M]-

495.06613

223.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

O-[2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)ethyl]6-chloronicotinoyl(4-ethoxyphenyl)thiocarbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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