CID 172391

2'-fluoro-5-chloro-aracytosine

Structural Information

Molecular Formula
C9H11ClFN3O4
SMILES
C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F)N)Cl
InChI
InChI=1S/C9H11ClFN3O4/c10-3-1-14(9(17)13-7(3)12)8-5(11)6(16)4(2-15)18-8/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m1/s1
InChIKey
WHOLRWUBNKWAHT-BYPJNBLXSA-N
Compound name
4-amino-5-chloro-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

14
Patents

279.0422 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.04948 157.2
[M+Na]+ 302.03142 168.2
[M-H]- 278.03492 158.8
[M+NH4]+ 297.07602 170.7
[M+K]+ 318.00536 164.0
[M+H-H2O]+ 262.03946 150.0
[M+HCOO]- 324.04040 170.1
[M+CH3COO]- 338.05605 194.3
[M+Na-2H]- 300.01687 157.2
[M]+ 279.04165 157.0
[M]- 279.04275 157.0
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.