CID 263957

Nsc98676

Structural Information

Molecular Formula
C14H15F3N2O7
SMILES
CC(=O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C(F)(F)F)OC(=O)C
InChI
InChI=1S/C14H15F3N2O7/c1-6(20)24-5-10-9(25-7(2)21)3-11(26-10)19-4-8(14(15,16)17)12(22)18-13(19)23/h4,9-11H,3,5H2,1-2H3,(H,18,22,23)
InChIKey
UNTYIYCXVYMWKI-UHFFFAOYSA-N
Compound name
[3-acetyloxy-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.08313 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.09041 176.4
[M+Na]+ 403.07235 185.3
[M-H]- 379.07585 176.9
[M+NH4]+ 398.11695 185.5
[M+K]+ 419.04629 184.0
[M+H-H2O]+ 363.08039 167.0
[M+HCOO]- 425.08133 189.0
[M+CH3COO]- 439.09698 212.3
[M+Na-2H]- 401.05780 174.9
[M]+ 380.08258 177.1
[M]- 380.08368 177.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.