PubChemLite - 2-[2-[(2-chlorophenyl)methylsulfamoylamino]phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid (C18H15ClN4O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CNS(=O)(=O)NC2=CC=CC=C2C3=NC(=C(C(=O)N3)O)C(=O)O)Cl

InChI

InChI=1S/C18H15ClN4O6S/c19-12-7-3-1-5-10(12)9-20-30(28,29)23-13-8-4-2-6-11(13)16-21-14(18(26)27)15(24)17(25)22-16/h1-8,20,23-24H,9H2,(H,26,27)(H,21,22,25)

InChIKey

SAKOAJVEUWAJTR-UHFFFAOYSA-N

Compound name

2-[2-[(2-chlorophenyl)methylsulfamoylamino]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]+	451.04735	196.0
[M+Na]+	473.02929	203.4
[M-H]-	449.03279	200.2
[M+NH4]+	468.07389	200.4
[M+K]+	489.00323	196.2
[M+H-H2O]+	433.03733	187.5
[M+HCOO]-	495.03827	204.8
[M+CH3COO]-	509.05392	224.4
[M+Na-2H]-	471.01474	199.5
[M]+	450.03952	198.8
[M]-	450.04062	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.04735

196.0

[M+Na]+

473.02929

203.4

[M-H]-

449.03279

200.2

[M+NH4]+

468.07389

200.4

[M+K]+

489.00323

196.2

[M+H-H2O]+

433.03733

187.5

[M+HCOO]-

495.03827

204.8

[M+CH3COO]-

509.05392

224.4

[M+Na-2H]-

471.01474

199.5

[M]+

450.03952

198.8

[M]-

450.04062

198.8

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

2-[2-[(2-chlorophenyl)methylsulfamoylamino]phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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