CID 3006047

Chembl359127

Structural Information

Molecular Formula

C₁₀H₁₃N₃O₃

SMILES

C1/C(=C\N2C=CC(=NC2=O)N)/C1(CO)CO

InChI

InChI=1S/C10H13N3O3/c11-8-1-2-13(9(16)12-8)4-7-3-10(7,5-14)6-15/h1-2,4,14-15H,3,5-6H2,(H2,11,12,16)/b7-4+

InChIKey

KNRZCGSGZCQNMA-QPJJXVBHSA-N

Compound name

4-amino-1-[(E)-[2,2-bis(hydroxymethyl)cyclopropylidene]methyl]pyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 22
Patents: 223.09569 Da
Monoisotopic Mass: -2.4
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]+	224.10297	152.4
[M+Na]+	246.08491	163.7
[M-H]-	222.08841	155.2
[M+NH4]+	241.12951	163.9
[M+K]+	262.05885	158.2
[M+H-H2O]+	206.09295	146.2
[M+HCOO]-	268.09389	172.6
[M+CH3COO]-	282.10954	187.8
[M+Na-2H]-	244.07036	157.6
[M]+	223.09514	154.0
[M]-	223.09624	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe