CID 135502769

Nsc633666

Structural Information

Molecular Formula
C9H8N4O2
SMILES
C#CCOCN1C=NC2=C1N=CNC2=O
InChI
InChI=1S/C9H8N4O2/c1-2-3-15-6-13-5-12-7-8(13)10-4-11-9(7)14/h1,4-5H,3,6H2,(H,10,11,14)
InChIKey
CLRNOZHJDGNMOS-UHFFFAOYSA-N
Compound name
9-(prop-2-ynoxymethyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.06473 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.072006 139.5
[M+Na]+ 227.053948 151.9
[M-H]- 203.057454 135.4
[M+NH4]+ 222.098553 152.9
[M+K]+ 243.027888 146.6
[M+H-H2O]+ 187.061990 124.2
[M+HCOO]- 249.062931 153.6
[M+CH3COO]- 263.078581 149.8
[M+Na-2H]- 225.039396 145.3
[M]+ 204.06418142 136.3
[M]- 204.06527858 136.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.