CID 135442584

9-hmo-hypoxanthine

Structural Information

Molecular Formula
C9H10N4O3S
SMILES
C1[C@@H](O[C@@H](S1)CO)N2C=NC3=C2N=CNC3=O
InChI
InChI=1S/C9H10N4O3S/c14-1-6-16-5(2-17-6)13-4-12-7-8(13)10-3-11-9(7)15/h3-6,14H,1-2H2,(H,10,11,15)/t5-,6+/m1/s1
InChIKey
NWAMVXFWUIMGLW-RITPCOANSA-N
Compound name
9-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

254.04736 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.05464 151.3
[M+Na]+ 277.03658 163.2
[M-H]- 253.04008 153.5
[M+NH4]+ 272.08118 166.1
[M+K]+ 293.01052 159.8
[M+H-H2O]+ 237.04462 145.0
[M+HCOO]- 299.04556 164.5
[M+CH3COO]- 313.06121 163.4
[M+Na-2H]- 275.02203 152.5
[M]+ 254.04681 154.1
[M]- 254.04791 154.1
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

patents stripe