CID 176519217

Hypoxallene

Structural Information

Molecular Formula

C₉H₈N₄O₂

SMILES

C1=NC2=C(C(=O)N1)N=CN2C=C=CCO

InChI

InChI=1S/C9H8N4O2/c14-4-2-1-3-13-6-12-7-8(13)10-5-11-9(7)15/h2-3,5-6,14H,4H2,(H,10,11,15)

InChIKey

CTHBPLUUXNJDGT-UHFFFAOYSA-N

Compound name

9-(4-hydroxybuta-1,2-dienyl)-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 204.06473 Da
Monoisotopic Mass: -1.4
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]+	205.072006	143.1
[M+Na]+	227.053948	154.9
[M-H]-	203.057454	140.6
[M+NH4]+	222.098553	158.6
[M+K]+	243.027888	149.0
[M+H-H2O]+	187.061990	135.2
[M+HCOO]-	249.062931	162.4
[M+CH3COO]-	263.078581	177.3
[M+Na-2H]-	225.039396	150.1
[M]+	204.06418142	143.7
[M]-	204.06527858	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.