CID 495225

Nsc646094

Structural Information

Molecular Formula
C12H13F5N2O5
SMILES
C1[C@@H](O[C@@H](C1(F)F)CO)N2C=C(C(=O)NC2=O)COCC(F)(F)F
InChI
InChI=1S/C12H13F5N2O5/c13-11(14)1-8(24-7(11)3-20)19-2-6(9(21)18-10(19)22)4-23-5-12(15,16)17/h2,7-8,20H,1,3-5H2,(H,18,21,22)/t7-,8-/m1/s1
InChIKey
LGOLPKQTCNYPSR-HTQZYQBOSA-N
Compound name
1-[(2R,5R)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-(2,2,2-trifluoroethoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.07446 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.08174 170.1
[M+Na]+ 383.06368 180.8
[M-H]- 359.06718 166.8
[M+NH4]+ 378.10828 181.6
[M+K]+ 399.03762 177.2
[M+H-H2O]+ 343.07172 159.9
[M+HCOO]- 405.07266 180.8
[M+CH3COO]- 419.08831 205.4
[M+Na-2H]- 381.04913 171.1
[M]+ 360.07391 166.2
[M]- 360.07501 166.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.