PubChemLite - 2-(2-{[(4-{[3-chloro-5-(trifluoromethyl)(2-pyridyl)]methyl}phenyl)sulfonyl]amino}phenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid (C24H16ClF3N4O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)NS(=O)(=O)C3=CC=C(C=C3)CC4=C(C=C(C=N4)C(F)(F)F)Cl

InChI

InChI=1S/C24H16ClF3N4O6S/c25-16-10-13(24(26,27)28)11-29-18(16)9-12-5-7-14(8-6-12)39(37,38)32-17-4-2-1-3-15(17)21-30-19(23(35)36)20(33)22(34)31-21/h1-8,10-11,32-33H,9H2,(H,35,36)(H,30,31,34)

InChIKey

PPJXTTJFYUQZQY-UHFFFAOYSA-N

Compound name

2-[2-[[4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]phenyl]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]+	581.05038	224.9
[M+Na]+	603.03232	233.5
[M-H]-	579.03582	227.4
[M+NH4]+	598.07692	222.8
[M+K]+	619.00626	224.7
[M+H-H2O]+	563.04036	212.2
[M+HCOO]-	625.04130	225.8
[M+CH3COO]-	639.05695	245.5
[M+Na-2H]-	601.01777	226.3
[M]+	580.04255	225.7
[M]-	580.04365	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.05038

224.9

[M+Na]+

603.03232

233.5

[M-H]-

579.03582

227.4

[M+NH4]+

598.07692

222.8

[M+K]+

619.00626

224.7

[M+H-H2O]+

563.04036

212.2

[M+HCOO]-

625.04130

225.8

[M+CH3COO]-

639.05695

245.5

[M+Na-2H]-

601.01777

226.3

[M]+

580.04255

225.7

[M]-

580.04365

225.7

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

2-(2-{[(4-{[3-chloro-5-(trifluoromethyl)(2-pyridyl)]methyl}phenyl)sulfonyl]amino}phenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe