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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.07201 143.1
[M+Na]+ 227.05395 154.9
[M-H]- 203.05745 140.6
[M+NH4]+ 222.09855 158.6
[M+K]+ 243.02789 149.0
[M+H-H2O]+ 187.06199 135.2
[M+HCOO]- 249.06293 162.4
[M+CH3COO]- 263.07858 177.3
[M+Na-2H]- 225.03940 150.1
[M]+ 204.06418 143.7
[M]- 204.06528 143.7
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.