CID 488237

Chembl3142947

Structural Information

Molecular Formula
C12H15ClN4O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(CCl)NC#N)CO)O
InChI
InChI=1S/C12H15ClN4O5/c13-2-7(15-5-14)6-3-17(12(21)16-11(6)20)10-1-8(19)9(4-18)22-10/h3,7-10,15,18-19H,1-2,4H2,(H,16,20,21)/t7?,8-,9+,10+/m0/s1
InChIKey
PUGVHLXNLKKPIK-HCZOVWHVSA-N
Compound name
[2-chloro-1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethyl]cyanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.0731 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08038 170.0
[M+Na]+ 353.06232 179.3
[M-H]- 329.06582 170.1
[M+NH4]+ 348.10692 178.9
[M+K]+ 369.03626 175.0
[M+H-H2O]+ 313.07036 156.2
[M+HCOO]- 375.07130 178.7
[M+CH3COO]- 389.08695 211.7
[M+Na-2H]- 351.04777 169.4
[M]+ 330.07255 165.1
[M]- 330.07365 165.1
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.