PubChemLite - 2-[3-({2-[3-chloro-5-(trifluoromethyl)(2-pyridylthio)]-1-methylimidazol-5-yl}carbonylamino)(2-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid (C20H12ClF3N6O5S2)

Structural Information

Molecular Formula

SMILES

CN1C(=CN=C1SC2=C(C=C(C=N2)C(F)(F)F)Cl)C(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O

InChI

InChI=1S/C20H12ClF3N6O5S2/c1-30-10(6-26-19(30)37-17-8(21)4-7(5-25-17)20(22,23)24)15(32)27-9-2-3-36-13(9)14-28-11(18(34)35)12(31)16(33)29-14/h2-6,31H,1H3,(H,27,32)(H,34,35)(H,28,29,33)

InChIKey

AWKVXKQPJBLYER-UHFFFAOYSA-N

Compound name

2-[3-[[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-3-methylimidazole-4-carbonyl]amino]thiophen-2-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]+	573.00238	215.4
[M+Na]+	594.98432	226.8
[M-H]-	570.98782	218.3
[M+NH4]+	590.02892	216.5
[M+K]+	610.95826	217.8
[M+H-H2O]+	554.99236	207.2
[M+HCOO]-	616.99330	214.5
[M+CH3COO]-	631.00895	221.3
[M+Na-2H]-	592.96977	210.8
[M]+	571.99455	220.2
[M]-	571.99565	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.00238

215.4

[M+Na]+

594.98432

226.8

[M-H]-

570.98782

218.3

[M+NH4]+

590.02892

216.5

[M+K]+

610.95826

217.8

[M+H-H2O]+

554.99236

207.2

[M+HCOO]-

616.99330

214.5

[M+CH3COO]-

631.00895

221.3

[M+Na-2H]-

592.96977

210.8

[M]+

571.99455

220.2

[M]-

571.99565

220.2

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

2-[3-({2-[3-chloro-5-(trifluoromethyl)(2-pyridylthio)]-1-methylimidazol-5-yl}carbonylamino)(2-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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