PubChemLite - 2-[3-({[(3-chlorophenyl)methyl]amino}carbonylamino)phenyl]-5,6-dihydroxypyrimidine-4-carboxylic acid (C19H15ClN4O5)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)Cl)CNC(=O)NC2=CC=CC(=C2)C3=NC(=C(C(=O)N3)O)C(=O)O

InChI

InChI=1S/C19H15ClN4O5/c20-12-5-1-3-10(7-12)9-21-19(29)22-13-6-2-4-11(8-13)16-23-14(18(27)28)15(25)17(26)24-16/h1-8,25H,9H2,(H,27,28)(H2,21,22,29)(H,23,24,26)

InChIKey

NLLYDJUCAQVYSE-UHFFFAOYSA-N

Compound name

2-[3-[(3-chlorophenyl)methylcarbamoylamino]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]+	415.08038	191.6
[M+Na]+	437.06232	198.8
[M-H]-	413.06582	195.8
[M+NH4]+	432.10692	197.1
[M+K]+	453.03626	192.2
[M+H-H2O]+	397.07036	182.1
[M+HCOO]-	459.07130	205.4
[M+CH3COO]-	473.08695	221.2
[M+Na-2H]-	435.04777	193.6
[M]+	414.07255	192.1
[M]-	414.07365	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.08038

191.6

[M+Na]+

437.06232

198.8

[M-H]-

413.06582

195.8

[M+NH4]+

432.10692

197.1

[M+K]+

453.03626

192.2

[M+H-H2O]+

397.07036

182.1

[M+HCOO]-

459.07130

205.4

[M+CH3COO]-

473.08695

221.2

[M+Na-2H]-

435.04777

193.6

[M]+

414.07255

192.1

[M]-

414.07365

192.1

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

2-[3-({[(3-chlorophenyl)methyl]amino}carbonylamino)phenyl]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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