PubChemLite - 2-[4-({[(3-chloro-5-fluoro-2-methylphenyl)sulfonyl]amino}carbonylamino)(3-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid (C17H12ClFN4O7S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1Cl)F)S(=O)(=O)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O

InChI

InChI=1S/C17H12ClFN4O7S2/c1-6-9(18)2-7(19)3-11(6)32(29,30)23-17(28)20-10-5-31-4-8(10)14-21-12(16(26)27)13(24)15(25)22-14/h2-5,24H,1H3,(H,26,27)(H2,20,23,28)(H,21,22,25)

InChIKey

UAYFDFYPDSQOJE-UHFFFAOYSA-N

Compound name

2-[4-[(3-chloro-5-fluoro-2-methylphenyl)sulfonylcarbamoylamino]thiophen-3-yl]-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]+	502.98928	203.7
[M+Na]+	524.97122	211.8
[M-H]-	500.97472	207.2
[M+NH4]+	520.01582	208.4
[M+K]+	540.94516	204.4
[M+H-H2O]+	484.97926	197.0
[M+HCOO]-	546.98020	206.7
[M+CH3COO]-	560.99585	231.6
[M+Na-2H]-	522.95667	202.9
[M]+	501.98145	207.8
[M]-	501.98255	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.98928

203.7

[M+Na]+

524.97122

211.8

[M-H]-

500.97472

207.2

[M+NH4]+

520.01582

208.4

[M+K]+

540.94516

204.4

[M+H-H2O]+

484.97926

197.0

[M+HCOO]-

546.98020

206.7

[M+CH3COO]-

560.99585

231.6

[M+Na-2H]-

522.95667

202.9

[M]+

501.98145

207.8

[M]-

501.98255

207.8

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

2-[4-({[(3-chloro-5-fluoro-2-methylphenyl)sulfonyl]amino}carbonylamino)(3-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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