PubChemLite - 5-[1,1-bis-(2,2,2-trifluoro-ethoxy)-methyl]-1-((2r,4s,5r)-4-fluoro-5-hydroxymethyl-tetrahydro-furan-2-yl)-1h-pyrimidine-2,4-dione (C14H15F7N2O6)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(OCC(F)(F)F)OCC(F)(F)F)CO)F

InChI

InChI=1S/C14H15F7N2O6/c15-7-1-9(29-8(7)3-24)23-2-6(10(25)22-12(23)26)11(27-4-13(16,17)18)28-5-14(19,20)21/h2,7-9,11,24H,1,3-5H2,(H,22,25,26)/t7-,8+,9+/m0/s1

InChIKey

VTZTVWMJOAQPBD-DJLDLDEBSA-N

Compound name

5-[bis(2,2,2-trifluoroethoxy)methyl]-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

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]+	441.08913	188.3
[M+Na]+	463.07107	196.9
[M-H]-	439.07457	182.2
[M+NH4]+	458.11567	194.2
[M+K]+	479.04501	193.7
[M+H-H2O]+	423.07911	175.8
[M+HCOO]-	485.08005	193.8
[M+CH3COO]-	499.09570	220.4
[M+Na-2H]-	461.05652	186.2
[M]+	440.08130	182.2
[M]-	440.08240	182.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.08913

188.3

[M+Na]+

463.07107

196.9

[M-H]-

439.07457

182.2

[M+NH4]+

458.11567

194.2

[M+K]+

479.04501

193.7

[M+H-H2O]+

423.07911

175.8

[M+HCOO]-

485.08005

193.8

[M+CH3COO]-

499.09570

220.4

[M+Na-2H]-

461.05652

186.2

[M]+

440.08130

182.2

[M]-

440.08240

182.2

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

5-[1,1-bis-(2,2,2-trifluoro-ethoxy)-methyl]-1-((2r,4s,5r)-4-fluoro-5-hydroxymethyl-tetrahydro-furan-2-yl)-1h-pyrimidine-2,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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