CID 3013167

Rac-1h

Structural Information

Molecular Formula

C₁₁H₁₃N₃O₃

SMILES

C#CC1(CCC(O1)N2C=CC(=NC2=O)N)CO

InChI

InChI=1S/C11H13N3O3/c1-2-11(7-15)5-3-9(17-11)14-6-4-8(12)13-10(14)16/h1,4,6,9,15H,3,5,7H2,(H2,12,13,16)

InChIKey

OTTKYRQDBZCWQC-UHFFFAOYSA-N

Compound name

4-amino-1-[5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 235.09569 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]+	236.10297	149.0
[M+Na]+	258.08491	159.7
[M-H]-	234.08841	150.0
[M+NH4]+	253.12951	163.2
[M+K]+	274.05885	155.4
[M+H-H2O]+	218.09295	135.4
[M+HCOO]-	280.09389	162.8
[M+CH3COO]-	294.10954	195.2
[M+Na-2H]-	256.07036	151.9
[M]+	235.09514	142.0
[M]-	235.09624	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe