PubChemLite - 882864-78-0 (C23H26N4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H26N4O5/c1-3-4-5-10-32-17-8-6-16(7-9-17)22-18(13-21(29)26-27-22)25-24-14-15-11-19(28)23(30)20(12-15)31-2/h6-9,11-14,28,30H,3-5,10H2,1-2H3,(H2,25,26,29)/b24-14+

InChIKey

IZGHIXAWVBZIFM-ZVHZXABRSA-N

Compound name

4-[(2E)-2-[(3,4-dihydroxy-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]+	439.19758	205.5
[M+Na]+	461.17952	211.7
[M-H]-	437.18302	210.4
[M+NH4]+	456.22412	210.1
[M+K]+	477.15346	205.7
[M+H-H2O]+	421.18756	193.5
[M+HCOO]-	483.18850	225.4
[M+CH3COO]-	497.20415	232.0
[M+Na-2H]-	459.16497	207.6
[M]+	438.18975	208.7
[M]-	438.19085	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.19758

205.5

[M+Na]+

461.17952

211.7

[M-H]-

437.18302

210.4

[M+NH4]+

456.22412

210.1

[M+K]+

477.15346

205.7

[M+H-H2O]+

421.18756

193.5

[M+HCOO]-

483.18850

225.4

[M+CH3COO]-

497.20415

232.0

[M+Na-2H]-

459.16497

207.6

[M]+

438.18975

208.7

[M]-

438.19085

208.7

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

882864-78-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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