CID 6440103

5-(3,3,3-trifluoro-1-propenyl) 2'-deoxyuridine

Structural Information

Molecular Formula
C12H13F3N2O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/C(F)(F)F)CO)O
InChI
InChI=1S/C12H13F3N2O5/c13-12(14,15)2-1-6-4-17(11(21)16-10(6)20)9-3-7(19)8(5-18)22-9/h1-2,4,7-9,18-19H,3,5H2,(H,16,20,21)/b2-1+/t7-,8+,9+/m0/s1
InChIKey
RNAYUXCOGSHVCL-PIXDULNESA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-3,3,3-trifluoroprop-1-enyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

36
Patents

322.07767 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.08495 166.8
[M+Na]+ 345.06689 176.3
[M-H]- 321.07039 164.6
[M+NH4]+ 340.11149 177.2
[M+K]+ 361.04083 171.8
[M+H-H2O]+ 305.07493 157.8
[M+HCOO]- 367.07587 178.3
[M+CH3COO]- 381.09152 196.7
[M+Na-2H]- 343.05234 166.7
[M]+ 322.07712 162.2
[M]- 322.07822 162.2
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

patents stripe