Einecs 275-137-4 (C24H27N3O4)

Structural Information

Molecular Formula

SMILES

CCN(CCOC(=O)NC1=CC=CC=C1)C2=CC(=C(C=C2)/C=C(\C#N)/C(=O)OCC)C

InChI

InChI=1S/C24H27N3O4/c1-4-27(13-14-31-24(29)26-21-9-7-6-8-10-21)22-12-11-19(18(3)15-22)16-20(17-25)23(28)30-5-2/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,26,29)/b20-16+

InChIKey

ZADPHJPOPUEWIO-CAPFRKAQSA-N

Compound name

ethyl (E)-2-cyano-3-[4-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-2-methylphenyl]prop-2-enoate

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]+	422.207436	209.3
[M+Na]+	444.189378	213.8
[M-H]-	420.192884	214.2
[M+NH4]+	439.233983	217.3
[M+K]+	460.163318	210.0
[M+H-H2O]+	404.197420	192.7
[M+HCOO]-	466.198361	227.1
[M+CH3COO]-	480.214011	241.2
[M+Na-2H]-	442.174826	206.4
[M]+	421.19961142	207.5
[M]-	421.20070858	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.207436

209.3

[M+Na]+

444.189378

213.8

[M-H]-

420.192884

214.2

[M+NH4]+

439.233983

217.3

[M+K]+

460.163318

210.0

[M+H-H2O]+

404.197420

192.7

[M+HCOO]-

466.198361

227.1

[M+CH3COO]-

480.214011

241.2

[M+Na-2H]-

442.174826

206.4

[M]+

421.19961142

207.5

[M]-

421.20070858

207.5

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

Einecs 275-137-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe