CID 125868

Hem-azauracil

Structural Information

Molecular Formula

C₆H₉N₃O₄

SMILES

C1=NN(C(=O)NC1=O)COCCO

InChI

InChI=1S/C6H9N3O4/c10-1-2-13-4-9-6(12)8-5(11)3-7-9/h3,10H,1-2,4H2,(H,8,11,12)

InChIKey

IIOXHGRSPAXNEU-UHFFFAOYSA-N

Compound name

2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 187.05931 Da
Monoisotopic Mass: -1.5
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]+	188.06659	135.5
[M+Na]+	210.04853	145.5
[M-H]-	186.05203	133.0
[M+NH4]+	205.09313	150.0
[M+K]+	226.02247	142.8
[M+H-H2O]+	170.05657	128.0
[M+HCOO]-	232.05751	155.2
[M+CH3COO]-	246.07316	174.6
[M+Na-2H]-	208.03398	142.7
[M]+	187.05876	137.1
[M]-	187.05986	137.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.