CID 509508

Chembl2112118

Structural Information

Molecular Formula
C9H10F3N3O3
SMILES
C1[C@H](O[C@H](C1(F)F)CO)N2C=C(C(=NC2=O)N)F
InChI
InChI=1S/C9H10F3N3O3/c10-4-2-15(8(17)14-7(4)13)6-1-9(11,12)5(3-16)18-6/h2,5-6,16H,1,3H2,(H2,13,14,17)/t5-,6-/m0/s1
InChIKey
GASVLOLKVYHJRB-WDSKDSINSA-N
Compound name
4-amino-1-[(2S,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

265.0674 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.07468 150.5
[M+Na]+ 288.05662 161.7
[M-H]- 264.06012 150.8
[M+NH4]+ 283.10122 166.2
[M+K]+ 304.03056 158.7
[M+H-H2O]+ 248.06466 141.4
[M+HCOO]- 310.06560 167.3
[M+CH3COO]- 324.08125 194.2
[M+Na-2H]- 286.04207 152.4
[M]+ 265.06685 146.5
[M]- 265.06795 146.5
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