CID 466388

Chembl2112596

Structural Information

Molecular Formula
C9H10F2IN3O4
SMILES
C1=C(C(=NC(=O)N1[C@@H]2C([C@H]([C@@H](O2)CO)O)(F)F)N)I
InChI
InChI=1S/C9H10F2IN3O4/c10-9(11)5(17)4(2-16)19-7(9)15-1-3(12)6(13)14-8(15)18/h1,4-5,7,16-17H,2H2,(H2,13,14,18)/t4-,5-,7-/m0/s1
InChIKey
IVLOQZLTEBYPEQ-VPLCAKHXSA-N
Compound name
4-amino-1-[(2S,4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.9684 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.97568 165.0
[M+Na]+ 411.95762 168.8
[M-H]- 387.96112 158.9
[M+NH4]+ 407.00222 174.8
[M+K]+ 427.93156 171.7
[M+H-H2O]+ 371.96566 153.6
[M+HCOO]- 433.96660 176.5
[M+CH3COO]- 447.98225 203.4
[M+Na-2H]- 409.94307 154.4
[M]+ 388.96785 159.8
[M]- 388.96895 159.8
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

No patent data available for this compound.