PubChemLite - 2-[2-({[3,5-bis(trifluoromethyl)phenyl]sulfonyl}amino)phenyl]-5,6-dihydroxypyrimidine-4-carboxylic acid (C19H11F6N3O6S)

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(=CC(=C3)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C19H11F6N3O6S/c20-18(21,22)8-5-9(19(23,24)25)7-10(6-8)35(33,34)28-12-4-2-1-3-11(12)15-26-13(17(31)32)14(29)16(30)27-15/h1-7,28-29H,(H,31,32)(H,26,27,30)

InChIKey

USQZLSVZVDIPRT-UHFFFAOYSA-N

Compound name

2-[2-[[3,5-bis(trifluoromethyl)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]+	524.03458	209.8
[M+Na]+	546.01652	218.5
[M-H]-	522.02002	206.5
[M+NH4]+	541.06112	210.5
[M+K]+	561.99046	211.1
[M+H-H2O]+	506.02456	196.0
[M+HCOO]-	568.02550	212.0
[M+CH3COO]-	582.04115	235.0
[M+Na-2H]-	544.00197	211.0
[M]+	523.02675	203.9
[M]-	523.02785	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.03458

209.8

[M+Na]+

546.01652

218.5

[M-H]-

522.02002

206.5

[M+NH4]+

541.06112

210.5

[M+K]+

561.99046

211.1

[M+H-H2O]+

506.02456

196.0

[M+HCOO]-

568.02550

212.0

[M+CH3COO]-

582.04115

235.0

[M+Na-2H]-

544.00197

211.0

[M]+

523.02675

203.9

[M]-

523.02785

203.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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