CID 135425129

9-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-1h-purin-6-one

Structural Information

Molecular Formula
C10H12N4O3
SMILES
C1=NC2=C(C(=O)N1)N=CN2CC=C(CO)CO
InChI
InChI=1S/C10H12N4O3/c15-3-7(4-16)1-2-14-6-13-8-9(14)11-5-12-10(8)17/h1,5-6,15-16H,2-4H2,(H,11,12,17)
InChIKey
DRNVRQDISOXEPR-UHFFFAOYSA-N
Compound name
9-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

236.09094 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.09822 151.5
[M+Na]+ 259.08016 161.4
[M-H]- 235.08366 147.6
[M+NH4]+ 254.12476 164.8
[M+K]+ 275.05410 156.2
[M+H-H2O]+ 219.08820 143.6
[M+HCOO]- 281.08914 167.9
[M+CH3COO]- 295.10479 182.5
[M+Na-2H]- 257.06561 156.5
[M]+ 236.09039 152.1
[M]- 236.09149 152.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.