CID 135400895

145514-01-8

Structural Information

Molecular Formula
C9H11N5O4
SMILES
C1[C@@H](O[C@@H](O1)CO)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C9H11N5O4/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-2-17-5(1-15)18-4/h3-5,15H,1-2H2,(H3,10,12,13,16)/t4-,5-/m1/s1
InChIKey
DXNPMWVLIOKPNO-RFZPGFLSSA-N
Compound name
2-amino-9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

31
References

317
Patents

253.0811 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.088376 152.6
[M+Na]+ 276.070318 163.3
[M-H]- 252.073824 154.9
[M+NH4]+ 271.114923 164.5
[M+K]+ 292.044258 161.2
[M+H-H2O]+ 236.078360 144.8
[M+HCOO]- 298.079301 169.5
[M+CH3COO]- 312.094951 164.2
[M+Na-2H]- 274.055766 156.0
[M]+ 253.08055142 153.5
[M]- 253.08164858 153.5
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.