PubChemLite - 882864-74-6 (C23H25BrN4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H25BrN4O4/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

FGWZQUIMDFMNSW-AFUMVMLFSA-N

Compound name

4-[(2E)-2-[(3-bromo-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]+	501.11321	207.4
[M+Na]+	523.09515	215.9
[M-H]-	499.09865	215.3
[M+NH4]+	518.13975	214.3
[M+K]+	539.06909	202.0
[M+H-H2O]+	483.10319	201.3
[M+HCOO]-	545.10413	225.9
[M+CH3COO]-	559.11978	238.0
[M+Na-2H]-	521.08060	210.5
[M]+	500.10538	228.9
[M]-	500.10648	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.11321

207.4

[M+Na]+

523.09515

215.9

[M-H]-

499.09865

215.3

[M+NH4]+

518.13975

214.3

[M+K]+

539.06909

202.0

[M+H-H2O]+

483.10319

201.3

[M+HCOO]-

545.10413

225.9

[M+CH3COO]-

559.11978

238.0

[M+Na-2H]-

521.08060

210.5

[M]+

500.10538

228.9

[M]-

500.10648

228.9

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

882864-74-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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