CID 510999

Schembl12300537

Structural Information

Molecular Formula
C10H13F2N3O4
SMILES
C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)CO)F)N)F
InChI
InChI=1S/C10H13F2N3O4/c11-5-1-15(10(18)14-8(5)13)9-7(12)4(2-16)6(3-17)19-9/h1,4,6-7,9,16-17H,2-3H2,(H2,13,14,18)/t4-,6-,7+,9-/m1/s1
InChIKey
OXPINHBRBFTNDV-AIKLKQDHSA-N
Compound name
4-amino-5-fluoro-1-[(2R,3S,4R,5S)-3-fluoro-4,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

277.0874 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.09468 158.1
[M+Na]+ 300.07662 168.1
[M-H]- 276.08012 158.4
[M+NH4]+ 295.12122 170.8
[M+K]+ 316.05056 164.8
[M+H-H2O]+ 260.08466 149.2
[M+HCOO]- 322.08560 174.3
[M+CH3COO]- 336.10125 196.3
[M+Na-2H]- 298.06207 157.5
[M]+ 277.08685 155.2
[M]- 277.08795 155.2
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