PubChemLite - 1h-pyrrole-1-acetic acid, 3-(ethoxycarbonyl)-2,4-dimethyl-5-phenyl-, [(1e)-(5-nitro-2-furanyl)methylene]hydrazide (C22H22N4O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N(C(=C1C)C2=CC=CC=C2)CC(=O)N/N=C/C3=CC=C(O3)[N+](=O)[O-])C

InChI

InChI=1S/C22H22N4O6/c1-4-31-22(28)20-14(2)21(16-8-6-5-7-9-16)25(15(20)3)13-18(27)24-23-12-17-10-11-19(32-17)26(29)30/h5-12H,4,13H2,1-3H3,(H,24,27)/b23-12+

InChIKey

UJXPDRCSYUSPGP-FSJBWODESA-N

Compound name

ethyl 2,4-dimethyl-1-[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-5-phenylpyrrole-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]+	439.16121	205.8
[M+Na]+	461.14315	210.8
[M-H]-	437.14665	217.6
[M+NH4]+	456.18775	214.8
[M+K]+	477.11709	205.0
[M+H-H2O]+	421.15119	200.6
[M+HCOO]-	483.15213	232.7
[M+CH3COO]-	497.16778	229.2
[M+Na-2H]-	459.12860	207.1
[M]+	438.15338	211.4
[M]-	438.15448	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.16121

205.8

[M+Na]+

461.14315

210.8

[M-H]-

437.14665

217.6

[M+NH4]+

456.18775

214.8

[M+K]+

477.11709

205.0

[M+H-H2O]+

421.15119

200.6

[M+HCOO]-

483.15213

232.7

[M+CH3COO]-

497.16778

229.2

[M+Na-2H]-

459.12860

207.1

[M]+

438.15338

211.4

[M]-

438.15448

211.4

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

1h-pyrrole-1-acetic acid, 3-(ethoxycarbonyl)-2,4-dimethyl-5-phenyl-, [(1e)-(5-nitro-2-furanyl)methylene]hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe