PubChemLite - 220752-07-8 (C21H13Cl2N3O5)

Structural Information

Molecular Formula

SMILES

COC(=O)C(=O)C1=C(NC2=C(C1=O)C(=O)N(N2)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C21H13Cl2N3O5/c1-31-21(30)18(28)14-16(10-7-8-12(22)13(23)9-10)24-19-15(17(14)27)20(29)26(25-19)11-5-3-2-4-6-11/h2-9H,1H3,(H2,24,25,27)

InChIKey

GEYXHVNVWLDESC-UHFFFAOYSA-N

Compound name

methyl 2-[6-(3,4-dichlorophenyl)-3,4-dioxo-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridin-5-yl]-2-oxoacetate

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]+	458.03050	198.1
[M+Na]+	480.01244	210.6
[M-H]-	456.01594	203.8
[M+NH4]+	475.05704	205.6
[M+K]+	495.98638	202.6
[M+H-H2O]+	440.02048	189.1
[M+HCOO]-	502.02142	206.0
[M+CH3COO]-	516.03707	207.2
[M+Na-2H]-	477.99789	197.3
[M]+	457.02267	205.2
[M]-	457.02377	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.03050

198.1

[M+Na]+

480.01244

210.6

[M-H]-

456.01594

203.8

[M+NH4]+

475.05704

205.6

[M+K]+

495.98638

202.6

[M+H-H2O]+

440.02048

189.1

[M+HCOO]-

502.02142

206.0

[M+CH3COO]-

516.03707

207.2

[M+Na-2H]-

477.99789

197.3

[M]+

457.02267

205.2

[M]-

457.02377

205.2

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

220752-07-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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