PubChemLite - Nsc646084 (C14H16F6N2O7)

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)O

InChI

InChI=1S/C14H16F6N2O7/c15-13(16,17)4-27-11(28-5-14(18,19)20)6-2-22(12(26)21-10(6)25)9-1-7(24)8(3-23)29-9/h2,7-9,11,23-24H,1,3-5H2,(H,21,25,26)/t7-,8+,9+/m0/s1

InChIKey

QUGIKFHGIQQZFD-DJLDLDEBSA-N

Compound name

5-[bis(2,2,2-trifluoroethoxy)methyl]-1-[(2R,4S,5R)-4-hydroxy-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]+	439.09346	187.7
[M+Na]+	461.07540	195.4
[M-H]-	437.07890	181.5
[M+NH4]+	456.12000	192.8
[M+K]+	477.04934	192.6
[M+H-H2O]+	421.08344	176.1
[M+HCOO]-	483.08438	192.9
[M+CH3COO]-	497.10003	217.8
[M+Na-2H]-	459.06085	186.0
[M]+	438.08563	182.4
[M]-	438.08673	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.09346

187.7

[M+Na]+

461.07540

195.4

[M-H]-

437.07890

181.5

[M+NH4]+

456.12000

192.8

[M+K]+

477.04934

192.6

[M+H-H2O]+

421.08344

176.1

[M+HCOO]-

483.08438

192.9

[M+CH3COO]-

497.10003

217.8

[M+Na-2H]-

459.06085

186.0

[M]+

438.08563

182.4

[M]-

438.08673

182.4

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

Nsc646084

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe