PubChemLite - 882864-83-7 (C23H25ClN4O4)

Structural Information

Molecular Formula

SMILES

CCCCCOC1=CC=C(C=C1)C2=NNC(=O)C=C2N/N=C/C3=CC(=C(C(=C3)Cl)O)OC

InChI

InChI=1S/C23H25ClN4O4/c1-3-4-5-10-32-17-8-6-16(7-9-17)22-19(13-21(29)27-28-22)26-25-14-15-11-18(24)23(30)20(12-15)31-2/h6-9,11-14,30H,3-5,10H2,1-2H3,(H2,26,27,29)/b25-14+

InChIKey

HTUKDXDNMLPYMA-AFUMVMLFSA-N

Compound name

4-[(2E)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-(4-pentoxyphenyl)-1H-pyridazin-6-one

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]+	457.16371	209.3
[M+Na]+	479.14565	216.9
[M-H]-	455.14915	215.2
[M+NH4]+	474.19025	214.9
[M+K]+	495.11959	209.5
[M+H-H2O]+	439.15369	197.8
[M+HCOO]-	501.15463	226.0
[M+CH3COO]-	515.17028	235.1
[M+Na-2H]-	477.13110	211.1
[M]+	456.15588	215.3
[M]-	456.15698	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.16371

209.3

[M+Na]+

479.14565

216.9

[M-H]-

455.14915

215.2

[M+NH4]+

474.19025

214.9

[M+K]+

495.11959

209.5

[M+H-H2O]+

439.15369

197.8

[M+HCOO]-

501.15463

226.0

[M+CH3COO]-

515.17028

235.1

[M+Na-2H]-

477.13110

211.1

[M]+

456.15588

215.3

[M]-

456.15698

215.3

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

882864-83-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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