PubChemLite - 5,6-dihydroxy-2-[2-[[5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-thienyl]sulfonylamino]phenyl]pyrimidine-4-carboxylic acid (C20H14F3N5O6S2)

Structural Information

Molecular Formula

SMILES

CN1C(=CC(=N1)C(F)(F)F)C2=CC=C(S2)S(=O)(=O)NC3=CC=CC=C3C4=NC(=C(C(=O)N4)O)C(=O)O

InChI

InChI=1S/C20H14F3N5O6S2/c1-28-11(8-13(26-28)20(21,22)23)12-6-7-14(35-12)36(33,34)27-10-5-3-2-4-9(10)17-24-15(19(31)32)16(29)18(30)25-17/h2-8,27,29H,1H3,(H,31,32)(H,24,25,30)

InChIKey

JESDBVYZLKKELA-UHFFFAOYSA-N

Compound name

5-hydroxy-2-[2-[[5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]-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]+	542.04103	215.8
[M+Na]+	564.02297	226.3
[M-H]-	540.02647	219.2
[M+NH4]+	559.06757	218.0
[M+K]+	579.99691	218.4
[M+H-H2O]+	524.03101	207.3
[M+HCOO]-	586.03195	220.1
[M+CH3COO]-	600.04760	235.9
[M+Na-2H]-	562.00842	214.4
[M]+	541.03320	218.1
[M]-	541.03430	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.04103

215.8

[M+Na]+

564.02297

226.3

[M-H]-

540.02647

219.2

[M+NH4]+

559.06757

218.0

[M+K]+

579.99691

218.4

[M+H-H2O]+

524.03101

207.3

[M+HCOO]-

586.03195

220.1

[M+CH3COO]-

600.04760

235.9

[M+Na-2H]-

562.00842

214.4

[M]+

541.03320

218.1

[M]-

541.03430

218.1

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

5,6-dihydroxy-2-[2-[[5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-thienyl]sulfonylamino]phenyl]pyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe