PubChemLite - 851911-08-5 (C24H20N4O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=NN(C(C2)C3=CC=CO3)C(=O)COC4=CC=C(C=C4)C5=NN=CO5

InChI

InChI=1S/C24H20N4O5/c1-30-18-8-4-16(5-9-18)20-13-21(22-3-2-12-31-22)28(27-20)23(29)14-32-19-10-6-17(7-11-19)24-26-25-15-33-24/h2-12,15,21H,13-14H2,1H3

InChIKey

YPQNCBJKZOPEKU-UHFFFAOYSA-N

Compound name

1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone

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]+	445.15065	197.1
[M+Na]+	467.13259	205.0
[M-H]-	443.13609	211.1
[M+NH4]+	462.17719	202.3
[M+K]+	483.10653	203.3
[M+H-H2O]+	427.14063	186.8
[M+HCOO]-	489.14157	216.7
[M+CH3COO]-	503.15722	207.2
[M+Na-2H]-	465.11804	194.1
[M]+	444.14282	204.2
[M]-	444.14392	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.15065

197.1

[M+Na]+

467.13259

205.0

[M-H]-

443.13609

211.1

[M+NH4]+

462.17719

202.3

[M+K]+

483.10653

203.3

[M+H-H2O]+

427.14063

186.8

[M+HCOO]-

489.14157

216.7

[M+CH3COO]-

503.15722

207.2

[M+Na-2H]-

465.11804

194.1

[M]+

444.14282

204.2

[M]-

444.14392

204.2

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

851911-08-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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