PubChemLite - Chembl202166 (C22H16F2N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CN2C=C(C(=O)N(C2=O)CC3=CC=CC=C3F)/C(=C/C(=O)C(=O)O)/O)F

InChI

InChI=1S/C22H16F2N2O6/c23-16-7-3-1-5-13(16)10-25-12-15(18(27)9-19(28)21(30)31)20(29)26(22(25)32)11-14-6-2-4-8-17(14)24/h1-9,12,27H,10-11H2,(H,30,31)/b18-9-

InChIKey

YDLORTWEOBCEIX-NVMNQCDNSA-N

Compound name

(Z)-4-[1,3-bis[(2-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid

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]+	443.10494	198.4
[M+Na]+	465.08688	206.7
[M-H]-	441.09038	201.1
[M+NH4]+	460.13148	202.8
[M+K]+	481.06082	200.5
[M+H-H2O]+	425.09492	186.0
[M+HCOO]-	487.09586	212.2
[M+CH3COO]-	501.11151	226.8
[M+Na-2H]-	463.07233	195.3
[M]+	442.09711	198.2
[M]-	442.09821	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.10494

198.4

[M+Na]+

465.08688

206.7

[M-H]-

441.09038

201.1

[M+NH4]+

460.13148

202.8

[M+K]+

481.06082

200.5

[M+H-H2O]+

425.09492

186.0

[M+HCOO]-

487.09586

212.2

[M+CH3COO]-

501.11151

226.8

[M+Na-2H]-

463.07233

195.3

[M]+

442.09711

198.2

[M]-

442.09821

198.2

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

Chembl202166

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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