PubChemLite - 2-(5-chloro-2-{[(5-chloro(2-naphthyl))sulfonyl]amino}phenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid (C21H13Cl2N3O6S)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=CC(=C2)S(=O)(=O)NC3=C(C=C(C=C3)Cl)C4=NC(=C(C(=O)N4)O)C(=O)O)C(=C1)Cl

InChI

InChI=1S/C21H13Cl2N3O6S/c22-11-4-7-16(14(9-11)19-24-17(21(29)30)18(27)20(28)25-19)26-33(31,32)12-5-6-13-10(8-12)2-1-3-15(13)23/h1-9,26-27H,(H,29,30)(H,24,25,28)

InChIKey

NCBFQGXZGDEZTC-UHFFFAOYSA-N

Compound name

2-[5-chloro-2-[(5-chloronaphthalen-2-yl)sulfonylamino]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]+	505.99748	204.6
[M+Na]+	527.97942	214.6
[M-H]-	503.98292	209.7
[M+NH4]+	523.02402	209.1
[M+K]+	543.95336	207.2
[M+H-H2O]+	487.98746	197.3
[M+HCOO]-	549.98840	206.4
[M+CH3COO]-	564.00405	211.9
[M+Na-2H]-	525.96487	207.9
[M]+	504.98965	210.8
[M]-	504.99075	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.99748

204.6

[M+Na]+

527.97942

214.6

[M-H]-

503.98292

209.7

[M+NH4]+

523.02402

209.1

[M+K]+

543.95336

207.2

[M+H-H2O]+

487.98746

197.3

[M+HCOO]-

549.98840

206.4

[M+CH3COO]-

564.00405

211.9

[M+Na-2H]-

525.96487

207.9

[M]+

504.98965

210.8

[M]-

504.99075

210.8

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

2-(5-chloro-2-{[(5-chloro(2-naphthyl))sulfonyl]amino}phenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe