CID 135508917

9-(4-hydroxymethyl-oxetan-2-yl)-1,9-dihydro-purin-6-one

Structural Information

Molecular Formula
C9H10N4O3
SMILES
C1[C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)CO
InChI
InChI=1S/C9H10N4O3/c14-2-5-1-6(16-5)13-4-12-7-8(13)10-3-11-9(7)15/h3-6,14H,1-2H2,(H,10,11,15)/t5-,6+/m0/s1
InChIKey
IIDXGOJXHJDDJT-NTSWFWBYSA-N
Compound name
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.07529 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.08257 142.6
[M+Na]+ 245.06451 152.3
[M-H]- 221.06801 143.8
[M+NH4]+ 240.10911 149.6
[M+K]+ 261.03845 152.3
[M+H-H2O]+ 205.07255 129.2
[M+HCOO]- 267.07349 158.9
[M+CH3COO]- 281.08914 154.1
[M+Na-2H]- 243.04996 148.7
[M]+ 222.07474 152.7
[M]- 222.07584 152.7
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.