PubChemLite - Ethyl 5-(4-chlorophenyl)-1-[3-[(2e)-2-(3-ethoxy-1-methyl-3-oxo-propylidene)hydrazino]-3-oxo-propyl]-2-methyl-pyrrole-3-carboxylate (C23H28ClN3O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C/C(=N/NC(=O)CCN1C(=C(C=C1C2=CC=C(C=C2)Cl)C(=O)OCC)C)/C

InChI

InChI=1S/C23H28ClN3O5/c1-5-31-22(29)13-15(3)25-26-21(28)11-12-27-16(4)19(23(30)32-6-2)14-20(27)17-7-9-18(24)10-8-17/h7-10,14H,5-6,11-13H2,1-4H3,(H,26,28)/b25-15+

InChIKey

OGOBWCGKSNIWNY-MFKUBSTISA-N

Compound name

ethyl 5-(4-chlorophenyl)-1-[3-[(2E)-2-(4-ethoxy-4-oxobutan-2-ylidene)hydrazinyl]-3-oxopropyl]-2-methylpyrrole-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]+	462.17903	211.9
[M+Na]+	484.16097	217.0
[M-H]-	460.16447	218.6
[M+NH4]+	479.20557	221.9
[M+K]+	500.13491	213.4
[M+H-H2O]+	444.16901	203.2
[M+HCOO]-	506.16995	229.6
[M+CH3COO]-	520.18560	240.0
[M+Na-2H]-	482.14642	207.0
[M]+	461.17120	221.3
[M]-	461.17230	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.17903

211.9

[M+Na]+

484.16097

217.0

[M-H]-

460.16447

218.6

[M+NH4]+

479.20557

221.9

[M+K]+

500.13491

213.4

[M+H-H2O]+

444.16901

203.2

[M+HCOO]-

506.16995

229.6

[M+CH3COO]-

520.18560

240.0

[M+Na-2H]-

482.14642

207.0

[M]+

461.17120

221.3

[M]-

461.17230

221.3

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

Ethyl 5-(4-chlorophenyl)-1-[3-[(2e)-2-(3-ethoxy-1-methyl-3-oxo-propylidene)hydrazino]-3-oxo-propyl]-2-methyl-pyrrole-3-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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