442525-03-3 (C24H27ClN2O4)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)C(=C2C(N(C(=O)C2=O)CCN(C)C)C3=CC=C(C=C3)Cl)O)C

InChI

InChI=1S/C24H27ClN2O4/c1-5-31-19-11-8-17(14-15(19)2)22(28)20-21(16-6-9-18(25)10-7-16)27(13-12-26(3)4)24(30)23(20)29/h6-11,14,21,28H,5,12-13H2,1-4H3

InChIKey

XFRKOYSBJUYMQK-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

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]+	443.173196	206.9
[M+Na]+	465.155138	214.2
[M-H]-	441.158644	215.7
[M+NH4]+	460.199743	217.6
[M+K]+	481.129078	208.4
[M+H-H2O]+	425.163180	198.4
[M+HCOO]-	487.164121	221.6
[M+CH3COO]-	501.179771	235.0
[M+Na-2H]-	463.140586	200.8
[M]+	442.16537142	212.1
[M]-	442.16646858	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.173196

206.9

[M+Na]+

465.155138

214.2

[M-H]-

441.158644

215.7

[M+NH4]+

460.199743

217.6

[M+K]+

481.129078

208.4

[M+H-H2O]+

425.163180

198.4

[M+HCOO]-

487.164121

221.6

[M+CH3COO]-

501.179771

235.0

[M+Na-2H]-

463.140586

200.8

[M]+

442.16537142

212.1

[M]-

442.16646858

212.1

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

442525-03-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe