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]+	457.163706	209.3
[M+Na]+	479.145648	216.9
[M-H]-	455.149154	215.2
[M+NH4]+	474.190253	214.9
[M+K]+	495.119588	209.5
[M+H-H2O]+	439.153690	197.8
[M+HCOO]-	501.154631	226.0
[M+CH3COO]-	515.170281	235.1
[M+Na-2H]-	477.131096	211.1
[M]+	456.15588142	215.3
[M]-	456.15697858	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.163706

209.3

[M+Na]+

479.145648

216.9

[M-H]-

455.149154

215.2

[M+NH4]+

474.190253

214.9

[M+K]+

495.119588

209.5

[M+H-H2O]+

439.153690

197.8

[M+HCOO]-

501.154631

226.0

[M+CH3COO]-

515.170281

235.1

[M+Na-2H]-

477.131096

211.1

[M]+

456.15588142

215.3

[M]-

456.15697858

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

Literature stripe

Patent stripe