PubChemLite - 171853-00-2 (C20H22N4O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=C1O)/C=C(\C#N)/C(=NCC2=CC=C(C=C2)OC)N)C

InChI

InChI=1S/C20H22N4O4/c1-4-28-20(26)17-12(2)24-16(18(17)25)9-14(10-21)19(22)23-11-13-5-7-15(27-3)8-6-13/h5-9,24-25H,4,11H2,1-3H3,(H2,22,23)/b14-9+

InChIKey

WQISWOZIFZDDRV-NTEUORMPSA-N

Compound name

ethyl 5-[(E)-3-amino-2-cyano-3-[(4-methoxyphenyl)methylimino]prop-1-enyl]-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate

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]+	383.17138	197.0
[M+Na]+	405.15332	203.4
[M-H]-	381.15682	199.2
[M+NH4]+	400.19792	205.9
[M+K]+	421.12726	199.0
[M+H-H2O]+	365.16136	181.4
[M+HCOO]-	427.16230	213.1
[M+CH3COO]-	441.17795	230.5
[M+Na-2H]-	403.13877	192.3
[M]+	382.16355	192.2
[M]-	382.16465	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.17138

197.0

[M+Na]+

405.15332

203.4

[M-H]-

381.15682

199.2

[M+NH4]+

400.19792

205.9

[M+K]+

421.12726

199.0

[M+H-H2O]+

365.16136

181.4

[M+HCOO]-

427.16230

213.1

[M+CH3COO]-

441.17795

230.5

[M+Na-2H]-

403.13877

192.3

[M]+

382.16355

192.2

[M]-

382.16465

192.2

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

171853-00-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe