CID 451849

5-aza-1-deaza-ddc

Structural Information

Molecular Formula
C9H13N3O3
SMILES
C1C[C@@H](O[C@@H]1CO)C2=CN=C(NC2=O)N
InChI
InChI=1S/C9H13N3O3/c10-9-11-3-6(8(14)12-9)7-2-1-5(4-13)15-7/h3,5,7,13H,1-2,4H2,(H3,10,11,12,14)/t5-,7+/m0/s1
InChIKey
QFLQFVGGIKVFFP-CAHLUQPWSA-N
Compound name
2-amino-5-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

211.09569 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.10297 144.9
[M+Na]+ 234.08491 152.7
[M-H]- 210.08841 146.9
[M+NH4]+ 229.12951 159.6
[M+K]+ 250.05885 149.9
[M+H-H2O]+ 194.09295 137.4
[M+HCOO]- 256.09389 163.4
[M+CH3COO]- 270.10954 181.5
[M+Na-2H]- 232.07036 148.0
[M]+ 211.09514 141.1
[M]- 211.09624 141.1
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.