CID 165914181

2680539-01-7

Structural Information

Molecular Formula

C₅H₂ClN₃O₂

SMILES

C1=NC2=C(C(=N1)Cl)OC(=O)N2

InChI

InChI=1S/C5H2ClN3O2/c6-3-2-4(8-1-7-3)9-5(10)11-2/h1H,(H,7,8,9,10)

InChIKey

NAPVNGBFVAMJRG-UHFFFAOYSA-N

Compound name

7-chloro-3H-[1,3]oxazolo[4,5-d]pyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 170.98355 Da
Monoisotopic Mass: 0.7
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]+	171.990826	126.1
[M+Na]+	193.972768	140.0
[M-H]-	169.976274	127.1
[M+NH4]+	189.017373	144.6
[M+K]+	209.946708	136.6
[M+H-H2O]+	153.980810	119.7
[M+HCOO]-	215.981751	143.4
[M+CH3COO]-	229.997401	140.8
[M+Na-2H]-	191.958216	135.9
[M]+	170.98300142	130.5
[M]-	170.98409858	130.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.