PubChemLite - 4-{n'-[1-(2-hydroxy-ethyl)-3-methyl-5-oxo-1,5-dihydro-pyrazol-4-ylidene]-hydrazino}-benzoic acid (4-fluoro-benzylidene)-hydrazide (C20H19FN6O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1)CCO)N=NC2=CC=C(C=C2)C(=O)N/N=C/C3=CC=C(C=C3)F

InChI

InChI=1S/C20H19FN6O3/c1-13-18(20(30)27(26-13)10-11-28)24-23-17-8-4-15(5-9-17)19(29)25-22-12-14-2-6-16(21)7-3-14/h2-9,12,26,28H,10-11H2,1H3,(H,25,29)/b22-12+,24-23?

InChIKey

OQGRCHSHZBHVEJ-WGNWATLSSA-N

Compound name

N-[(E)-(4-fluorophenyl)methylideneamino]-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzamide

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]+	411.15755	194.1
[M+Na]+	433.13949	201.0
[M-H]-	409.14299	202.3
[M+NH4]+	428.18409	203.0
[M+K]+	449.11343	195.6
[M+H-H2O]+	393.14753	181.7
[M+HCOO]-	455.14847	220.6
[M+CH3COO]-	469.16412	234.9
[M+Na-2H]-	431.12494	196.7
[M]+	410.14972	195.0
[M]-	410.15082	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.15755

194.1

[M+Na]+

433.13949

201.0

[M-H]-

409.14299

202.3

[M+NH4]+

428.18409

203.0

[M+K]+

449.11343

195.6

[M+H-H2O]+

393.14753

181.7

[M+HCOO]-

455.14847

220.6

[M+CH3COO]-

469.16412

234.9

[M+Na-2H]-

431.12494

196.7

[M]+

410.14972

195.0

[M]-

410.15082

195.0

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

4-{n'-[1-(2-hydroxy-ethyl)-3-methyl-5-oxo-1,5-dihydro-pyrazol-4-ylidene]-hydrazino}-benzoic acid (4-fluoro-benzylidene)-hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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