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]+ 205.07201 139.5
[M+Na]+ 227.05395 151.9
[M-H]- 203.05745 135.4
[M+NH4]+ 222.09855 152.9
[M+K]+ 243.02789 146.6
[M+H-H2O]+ 187.06199 124.2
[M+HCOO]- 249.06293 153.6
[M+CH3COO]- 263.07858 149.8
[M+Na-2H]- 225.03940 145.3
[M]+ 204.06418 136.3
[M]- 204.06528 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.