CID 467416

2-(hydroxymethyl)-5-[n-4'-(3-nicotinyl)cytosine-1'-yl]-1,3-oxathiolane

Structural Information

Molecular Formula
C14H14N4O4S
SMILES
C1C(OC(S1)CO)N2C=CC(=NC2=O)NC(=O)C3=CN=CC=C3
InChI
InChI=1S/C14H14N4O4S/c19-7-12-22-11(8-23-12)18-5-3-10(17-14(18)21)16-13(20)9-2-1-4-15-6-9/h1-6,11-12,19H,7-8H2,(H,16,17,20,21)
InChIKey
LXVQOIMKXYISEB-UHFFFAOYSA-N
Compound name
N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.07358 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.08086 173.2
[M+Na]+ 357.06280 180.9
[M-H]- 333.06630 179.1
[M+NH4]+ 352.10740 182.6
[M+K]+ 373.03674 177.2
[M+H-H2O]+ 317.07084 164.2
[M+HCOO]- 379.07178 187.0
[M+CH3COO]- 393.08743 183.1
[M+Na-2H]- 355.04825 174.1
[M]+ 334.07303 174.3
[M]- 334.07413 174.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.