PubChemLite - 1h-pyrrole-2-acetic acid, 3-(ethoxycarbonyl)-5-phenyl-, [(1e)-1h-indol-3-ylmethylene]hydrazide (C24H22N4O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=C1)C2=CC=CC=C2)CC(=O)N/N=C/C3=CNC4=CC=CC=C43

InChI

InChI=1S/C24H22N4O3/c1-2-31-24(30)19-12-21(16-8-4-3-5-9-16)27-22(19)13-23(29)28-26-15-17-14-25-20-11-7-6-10-18(17)20/h3-12,14-15,25,27H,2,13H2,1H3,(H,28,29)/b26-15+

InChIKey

ZWXVPHOWKLSEDB-CVKSISIWSA-N

Compound name

ethyl 2-[2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-5-phenyl-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]+	415.17648	197.5
[M+Na]+	437.15842	203.1
[M-H]-	413.16192	205.3
[M+NH4]+	432.20302	207.9
[M+K]+	453.13236	196.7
[M+H-H2O]+	397.16646	187.6
[M+HCOO]-	459.16740	219.6
[M+CH3COO]-	473.18305	206.2
[M+Na-2H]-	435.14387	198.1
[M]+	414.16865	199.0
[M]-	414.16975	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.17648

197.5

[M+Na]+

437.15842

203.1

[M-H]-

413.16192

205.3

[M+NH4]+

432.20302

207.9

[M+K]+

453.13236

196.7

[M+H-H2O]+

397.16646

187.6

[M+HCOO]-

459.16740

219.6

[M+CH3COO]-

473.18305

206.2

[M+Na-2H]-

435.14387

198.1

[M]+

414.16865

199.0

[M]-

414.16975

199.0

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

1h-pyrrole-2-acetic acid, 3-(ethoxycarbonyl)-5-phenyl-, [(1e)-1h-indol-3-ylmethylene]hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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