CID 466386

1-(2-deoxy-2,2-difluoro-.beta.-l-erythro-pentofuranos-1-yl)-5-fluorocytosine

Structural Information

Molecular Formula
C9H10F3N3O4
SMILES
C1=C(C(=NC(=O)N1[C@@H]2C([C@H]([C@@H](O2)CO)O)(F)F)N)F
InChI
InChI=1S/C9H10F3N3O4/c10-3-1-15(8(18)14-6(3)13)7-9(11,12)5(17)4(2-16)19-7/h1,4-5,7,16-17H,2H2,(H2,13,14,18)/t4-,5-,7-/m0/s1
InChIKey
IEBJQCKQGMUTHO-VPLCAKHXSA-N
Compound name
4-amino-1-[(2S,4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.06235 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.06963 153.8
[M+Na]+ 304.05157 165.2
[M-H]- 280.05507 153.2
[M+NH4]+ 299.09617 168.3
[M+K]+ 320.02551 162.1
[M+H-H2O]+ 264.05961 145.1
[M+HCOO]- 326.06055 169.3
[M+CH3COO]- 340.07620 195.6
[M+Na-2H]- 302.03702 154.8
[M]+ 281.06180 149.9
[M]- 281.06290 149.9
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.