PubChemLite - 2-[4-({[2-(2,4-dichlorophenoxy)phenyl]methyl}sulfonyl)phenyl]-5,6-dihydroxypyrimidine-4-carboxylic acid (C24H16Cl2N2O7S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CS(=O)(=O)C2=CC=C(C=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)OC4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C24H16Cl2N2O7S/c25-15-7-10-19(17(26)11-15)35-18-4-2-1-3-14(18)12-36(33,34)16-8-5-13(6-9-16)22-27-20(24(31)32)21(29)23(30)28-22/h1-11,29H,12H2,(H,31,32)(H,27,28,30)

InChIKey

RAWFHUZCFSJZCQ-UHFFFAOYSA-N

Compound name

2-[4-[[2-(2,4-dichlorophenoxy)phenyl]methylsulfonyl]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]+	547.01283	214.4
[M+Na]+	568.99477	223.6
[M-H]-	544.99827	221.7
[M+NH4]+	564.03937	216.1
[M+K]+	584.96871	216.4
[M+H-H2O]+	529.00281	205.3
[M+HCOO]-	591.00375	215.9
[M+CH3COO]-	605.01940	235.9
[M+Na-2H]-	566.98022	214.8
[M]+	546.00500	221.8
[M]-	546.00610	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.01283

214.4

[M+Na]+

568.99477

223.6

[M-H]-

544.99827

221.7

[M+NH4]+

564.03937

216.1

[M+K]+

584.96871

216.4

[M+H-H2O]+

529.00281

205.3

[M+HCOO]-

591.00375

215.9

[M+CH3COO]-

605.01940

235.9

[M+Na-2H]-

566.98022

214.8

[M]+

546.00500

221.8

[M]-

546.00610

221.8

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

2-[4-({[2-(2,4-dichlorophenoxy)phenyl]methyl}sulfonyl)phenyl]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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