CID 3012248

4(1h)-pyrimidinone, 1-b-d-arabinofuranosyl-5-chloro-2,3-dihydro-2-thioxo-

Structural Information

Molecular Formula
C9H11ClN2O5S
SMILES
C1=C(C(=O)NC(=S)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)Cl
InChI
InChI=1S/C9H11ClN2O5S/c10-3-1-12(9(18)11-7(3)16)8-6(15)5(14)4(2-13)17-8/h1,4-6,8,13-15H,2H2,(H,11,16,18)/t4-,5-,6+,8-/m1/s1
InChIKey
WACOTMHSNNPTNB-MNCSTQPFSA-N
Compound name
5-chloro-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.00772 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.01500 159.1
[M+Na]+ 316.99694 170.0
[M-H]- 293.00044 160.2
[M+NH4]+ 312.04154 171.8
[M+K]+ 332.97088 164.3
[M+H-H2O]+ 277.00498 154.6
[M+HCOO]- 339.00592 165.2
[M+CH3COO]- 353.02157 187.9
[M+Na-2H]- 314.98239 157.0
[M]+ 294.00717 160.9
[M]- 294.00827 160.9
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.