PubChemLite - 1h-pyrrole-1-acetic acid, 5-(4-chlorophenyl)-3-(ethoxycarbonyl)-2-methyl-, [(1e)-(5-nitro-2-furanyl)methylene]hydrazide (C21H19ClN4O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H19ClN4O6/c1-3-31-21(28)17-10-18(14-4-6-15(22)7-5-14)25(13(17)2)12-19(27)24-23-11-16-8-9-20(32-16)26(29)30/h4-11H,3,12H2,1-2H3,(H,24,27)/b23-11+

InChIKey

IDWJORVKMYAICM-FOKLQQMPSA-N

Compound name

ethyl 5-(4-chlorophenyl)-2-methyl-1-[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]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]+	459.10658	211.5
[M+Na]+	481.08852	217.3
[M-H]-	457.09202	223.1
[M+NH4]+	476.13312	220.5
[M+K]+	497.06246	210.3
[M+H-H2O]+	441.09656	207.0
[M+HCOO]-	503.09750	234.1
[M+CH3COO]-	517.11315	229.7
[M+Na-2H]-	479.07397	212.4
[M]+	458.09875	219.1
[M]-	458.09985	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.10658

211.5

[M+Na]+

481.08852

217.3

[M-H]-

457.09202

223.1

[M+NH4]+

476.13312

220.5

[M+K]+

497.06246

210.3

[M+H-H2O]+

441.09656

207.0

[M+HCOO]-

503.09750

234.1

[M+CH3COO]-

517.11315

229.7

[M+Na-2H]-

479.07397

212.4

[M]+

458.09875

219.1

[M]-

458.09985

219.1

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, 5-(4-chlorophenyl)-3-(ethoxycarbonyl)-2-methyl-, [(1e)-(5-nitro-2-furanyl)methylene]hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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