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

literature stripe

Patent stripe

patents stripe