PubChemLite - 2-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid (C18H12Cl2N4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H12Cl2N4O5/c19-10-5-2-6-11(12(10)20)22-18(29)21-9-4-1-3-8(7-9)15-23-13(17(27)28)14(25)16(26)24-15/h1-7,25H,(H,27,28)(H2,21,22,29)(H,23,24,26)

InChIKey

BPFOSBDQPOLUDA-UHFFFAOYSA-N

Compound name

2-[3-[(2,3-dichlorophenyl)carbamoylamino]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]+	435.02574	191.3
[M+Na]+	457.00768	200.2
[M-H]-	433.01118	195.5
[M+NH4]+	452.05228	197.1
[M+K]+	472.98162	193.2
[M+H-H2O]+	417.01572	183.1
[M+HCOO]-	479.01666	200.7
[M+CH3COO]-	493.03231	223.6
[M+Na-2H]-	454.99313	192.6
[M]+	434.01791	193.6
[M]-	434.01901	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.02574

191.3

[M+Na]+

457.00768

200.2

[M-H]-

433.01118

195.5

[M+NH4]+

452.05228

197.1

[M+K]+

472.98162

193.2

[M+H-H2O]+

417.01572

183.1

[M+HCOO]-

479.01666

200.7

[M+CH3COO]-

493.03231

223.6

[M+Na-2H]-

454.99313

192.6

[M]+

434.01791

193.6

[M]-

434.01901

193.6

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

2-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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