CID 452213

128496-09-3

Structural Information

Molecular Formula
C9H11F2N3O3
SMILES
C1[C@H](O[C@H]([C@H]1F)N2C=C(C(=NC2=O)N)F)CO
InChI
InChI=1S/C9H11F2N3O3/c10-5-1-4(3-15)17-8(5)14-2-6(11)7(12)13-9(14)16/h2,4-5,8,15H,1,3H2,(H2,12,13,16)/t4-,5-,8+/m0/s1
InChIKey
PQIIAWFMYCQACX-ZVQZEWSASA-N
Compound name
4-amino-5-fluoro-1-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

19
Patents

247.07684 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.08412 150.1
[M+Na]+ 270.06606 160.3
[M-H]- 246.06956 151.5
[M+NH4]+ 265.11066 164.5
[M+K]+ 286.04000 157.4
[M+H-H2O]+ 230.07410 141.0
[M+HCOO]- 292.07504 167.9
[M+CH3COO]- 306.09069 191.9
[M+Na-2H]- 268.05151 151.1
[M]+ 247.07629 146.8
[M]- 247.07739 146.8
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