PubChemLite - Einecs 250-918-2 (C29H28N4O3)

Structural Information

Molecular Formula

SMILES

CCN(CC(COC1=CC=CC=C1)OC(=O)NC2=CC=CC=C2)C3=CC(=C(C=C3)C=C(C#N)C#N)C

InChI

InChI=1S/C29H28N4O3/c1-3-33(26-15-14-24(22(2)16-26)17-23(18-30)19-31)20-28(21-35-27-12-8-5-9-13-27)36-29(34)32-25-10-6-4-7-11-25/h4-17,28H,3,20-21H2,1-2H3,(H,32,34)

InChIKey

ZBZJWLWVYZLFJA-UHFFFAOYSA-N

Compound name

[1-[4-(2,2-dicyanoethenyl)-N-ethyl-3-methylanilino]-3-phenoxypropan-2-yl] N-phenylcarbamate

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]+	481.22344	224.0
[M+Na]+	503.20538	229.4
[M-H]-	479.20888	228.1
[M+NH4]+	498.24998	227.3
[M+K]+	519.17932	222.1
[M+H-H2O]+	463.21342	204.6
[M+HCOO]-	525.21436	233.6
[M+CH3COO]-	539.23001	255.0
[M+Na-2H]-	501.19083	219.0
[M]+	480.21561	216.1
[M]-	480.21671	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.22344

224.0

[M+Na]+

503.20538

229.4

[M-H]-

479.20888

228.1

[M+NH4]+

498.24998

227.3

[M+K]+

519.17932

222.1

[M+H-H2O]+

463.21342

204.6

[M+HCOO]-

525.21436

233.6

[M+CH3COO]-

539.23001

255.0

[M+Na-2H]-

501.19083

219.0

[M]+

480.21561

216.1

[M]-

480.21671

216.1

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

Einecs 250-918-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe