PubChemLite - 5,6-dihydroxy-2-[3-[[3-(trifluoromethoxy)phenyl]methylcarbamoylamino]phenyl]pyrimidine-4-carboxylic acid (C20H15F3N4O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)OC(F)(F)F)CNC(=O)NC2=CC=CC(=C2)C3=NC(=C(C(=O)N3)O)C(=O)O

InChI

InChI=1S/C20H15F3N4O6/c21-20(22,23)33-13-6-1-3-10(7-13)9-24-19(32)25-12-5-2-4-11(8-12)16-26-14(18(30)31)15(28)17(29)27-16/h1-8,28H,9H2,(H,30,31)(H2,24,25,32)(H,26,27,29)

InChIKey

QTJKGWCFYDPNEI-UHFFFAOYSA-N

Compound name

5-hydroxy-6-oxo-2-[3-[[3-(trifluoromethoxy)phenyl]methylcarbamoylamino]phenyl]-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]+	465.10164	201.7
[M+Na]+	487.08358	207.9
[M-H]-	463.08708	201.9
[M+NH4]+	482.12818	203.9
[M+K]+	503.05752	202.5
[M+H-H2O]+	447.09162	188.6
[M+HCOO]-	509.09256	214.8
[M+CH3COO]-	523.10821	230.7
[M+Na-2H]-	485.06903	203.2
[M]+	464.09381	197.5
[M]-	464.09491	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.10164

201.7

[M+Na]+

487.08358

207.9

[M-H]-

463.08708

201.9

[M+NH4]+

482.12818

203.9

[M+K]+

503.05752

202.5

[M+H-H2O]+

447.09162

188.6

[M+HCOO]-

509.09256

214.8

[M+CH3COO]-

523.10821

230.7

[M+Na-2H]-

485.06903

203.2

[M]+

464.09381

197.5

[M]-

464.09491

197.5

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-[3-[[3-(trifluoromethoxy)phenyl]methylcarbamoylamino]phenyl]pyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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