PubChemLite - 2-(2-{[(4-bromo-2,5-dichloro(3-thienyl))sulfonyl]amino}phenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid (C15H8BrCl2N3O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)NS(=O)(=O)C3=C(SC(=C3Br)Cl)Cl

InChI

InChI=1S/C15H8BrCl2N3O6S2/c16-7-10(12(18)28-11(7)17)29(26,27)21-6-4-2-1-3-5(6)13-19-8(15(24)25)9(22)14(23)20-13/h1-4,21-22H,(H,24,25)(H,19,20,23)

InChIKey

QMLIUUHXYFWXRS-UHFFFAOYSA-N

Compound name

2-[2-[(4-bromo-2,5-dichlorothiophen-3-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]+	539.84878	181.3
[M+Na]+	561.83072	195.0
[M-H]-	537.83422	189.0
[M+NH4]+	556.87532	190.7
[M+K]+	577.80466	179.4
[M+H-H2O]+	521.83876	183.1
[M+HCOO]-	583.83970	180.4
[M+CH3COO]-	597.85535	227.1
[M+Na-2H]-	559.81617	183.9
[M]+	538.84095	205.1
[M]-	538.84205	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.84878

181.3

[M+Na]+

561.83072

195.0

[M-H]-

537.83422

189.0

[M+NH4]+

556.87532

190.7

[M+K]+

577.80466

179.4

[M+H-H2O]+

521.83876

183.1

[M+HCOO]-

583.83970

180.4

[M+CH3COO]-

597.85535

227.1

[M+Na-2H]-

559.81617

183.9

[M]+

538.84095

205.1

[M]-

538.84205

205.1

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

2-(2-{[(4-bromo-2,5-dichloro(3-thienyl))sulfonyl]amino}phenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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