CID 466392

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

Structural Information

Molecular Formula
C9H10ClF2N3O4
SMILES
C1=C(C(=NC(=O)N1[C@@H]2C([C@H]([C@@H](O2)CO)O)(F)F)N)Cl
InChI
InChI=1S/C9H10ClF2N3O4/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
KWFSKURQOMUVLJ-VPLCAKHXSA-N
Compound name
4-amino-5-chloro-1-[(2S,4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.03278 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.04006 156.2
[M+Na]+ 320.02200 168.1
[M-H]- 296.02550 156.7
[M+NH4]+ 315.06660 171.0
[M+K]+ 335.99594 163.9
[M+H-H2O]+ 280.03004 149.1
[M+HCOO]- 342.03098 168.2
[M+CH3COO]- 356.04663 196.6
[M+Na-2H]- 318.00745 157.4
[M]+ 297.03223 155.3
[M]- 297.03333 155.3
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.