PubChemLite - Methyl 2-[4-({[2-(2,4-dichlorophenoxy)phenyl]amino}sulfonyl)phenyl]-5,6-dihydroxypyrimidine-4-carboxylate (C24H17Cl2N3O7S)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=C(C(=O)NC(=N1)C2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC=C3OC4=C(C=C(C=C4)Cl)Cl)O

InChI

InChI=1S/C24H17Cl2N3O7S/c1-35-24(32)20-21(30)23(31)28-22(27-20)13-6-9-15(10-7-13)37(33,34)29-17-4-2-3-5-19(17)36-18-11-8-14(25)12-16(18)26/h2-12,29-30H,1H3,(H,27,28,31)

InChIKey

HOCGKLAZVDJIAP-UHFFFAOYSA-N

Compound name

methyl 2-[4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

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]+	562.02368	219.0
[M+Na]+	584.00562	227.7
[M-H]-	560.00912	227.4
[M+NH4]+	579.05022	220.5
[M+K]+	599.97956	221.3
[M+H-H2O]+	544.01366	209.4
[M+HCOO]-	606.01460	222.9
[M+CH3COO]-	620.03025	242.4
[M+Na-2H]-	581.99107	220.6
[M]+	561.01585	227.4
[M]-	561.01695	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.02368

219.0

[M+Na]+

584.00562

227.7

[M-H]-

560.00912

227.4

[M+NH4]+

579.05022

220.5

[M+K]+

599.97956

221.3

[M+H-H2O]+

544.01366

209.4

[M+HCOO]-

606.01460

222.9

[M+CH3COO]-

620.03025

242.4

[M+Na-2H]-

581.99107

220.6

[M]+

561.01585

227.4

[M]-

561.01695

227.4

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

Methyl 2-[4-({[2-(2,4-dichlorophenoxy)phenyl]amino}sulfonyl)phenyl]-5,6-dihydroxypyrimidine-4-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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