PubChemLite - 172753-12-7 (C24H26N4O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C(=C/NC1=C(N(N(C1=O)C2=CC=CC=C2)C)C)/C(=O)NC3=CC=C(C=C3)C

InChI

InChI=1S/C24H26N4O4/c1-5-32-24(31)20(22(29)26-18-13-11-16(2)12-14-18)15-25-21-17(3)27(4)28(23(21)30)19-9-7-6-8-10-19/h6-15,25H,5H2,1-4H3,(H,26,29)/b20-15+

InChIKey

ZWEZNELOHAUUDS-HMMYKYKNSA-N

Compound name

ethyl (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-[(4-methylphenyl)carbamoyl]prop-2-enoate

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]+	435.20268	205.7
[M+Na]+	457.18462	211.3
[M-H]-	433.18812	213.6
[M+NH4]+	452.22922	213.5
[M+K]+	473.15856	206.6
[M+H-H2O]+	417.19266	194.9
[M+HCOO]-	479.19360	226.6
[M+CH3COO]-	493.20925	235.2
[M+Na-2H]-	455.17007	202.9
[M]+	434.19485	208.8
[M]-	434.19595	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.20268

205.7

[M+Na]+

457.18462

211.3

[M-H]-

433.18812

213.6

[M+NH4]+

452.22922

213.5

[M+K]+

473.15856

206.6

[M+H-H2O]+

417.19266

194.9

[M+HCOO]-

479.19360

226.6

[M+CH3COO]-

493.20925

235.2

[M+Na-2H]-

455.17007

202.9

[M]+

434.19485

208.8

[M]-

434.19595

208.8

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

172753-12-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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