CID 24066

Zalcitabine

Structural Information

Molecular Formula

C₉H₁₃N₃O₃

SMILES

C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N

InChI

InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1

InChIKey

WREGKURFCTUGRC-POYBYMJQSA-N

Compound name

4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 1634
References: 57128
Patents: 211.09569 Da
Monoisotopic Mass: -1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	212.10297	144.9
[M+Na]+	234.08491	155.5
[M+NH4]+	229.12951	151.1
[M+K]+	250.05885	153.5
[M-H]-	210.08841	147.3
[M+Na-2H]-	232.07036	149.1
[M]+	211.09514	146.7
[M]-	211.09624	146.7

Literature stripe

literature stripe

Patent stripe

patents stripe