PubChemLite - 2-(2-{[(2h-benzo[d]1,3-dioxolan-5-ylmethyl)amino]carbonylamino}phenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid (C20H16N4O7)

Structural Information

Molecular Formula

SMILES

C1OC2=C(O1)C=C(C=C2)CNC(=O)NC3=CC=CC=C3C4=NC(=C(C(=O)N4)O)C(=O)O

InChI

InChI=1S/C20H16N4O7/c25-16-15(19(27)28)23-17(24-18(16)26)11-3-1-2-4-12(11)22-20(29)21-8-10-5-6-13-14(7-10)31-9-30-13/h1-7,25H,8-9H2,(H,27,28)(H2,21,22,29)(H,23,24,26)

InChIKey

BMSGRPLNTTWBSQ-UHFFFAOYSA-N

Compound name

2-[2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic 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]+	425.10918	195.2
[M+Na]+	447.09112	201.0
[M-H]-	423.09462	201.8
[M+NH4]+	442.13572	199.1
[M+K]+	463.06506	198.9
[M+H-H2O]+	407.09916	185.4
[M+HCOO]-	469.10010	210.4
[M+CH3COO]-	483.11575	224.8
[M+Na-2H]-	445.07657	197.7
[M]+	424.10135	196.0
[M]-	424.10245	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.10918

195.2

[M+Na]+

447.09112

201.0

[M-H]-

423.09462

201.8

[M+NH4]+

442.13572

199.1

[M+K]+

463.06506

198.9

[M+H-H2O]+

407.09916

185.4

[M+HCOO]-

469.10010

210.4

[M+CH3COO]-

483.11575

224.8

[M+Na-2H]-

445.07657

197.7

[M]+

424.10135

196.0

[M]-

424.10245

196.0

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

2-(2-{[(2h-benzo[d]1,3-dioxolan-5-ylmethyl)amino]carbonylamino}phenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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