CID 135480727

Schembl3241464

Structural Information

Molecular Formula
C9H13N5O3
SMILES
CC(CO)OCN1C=NC2=C1N=C(NC2=O)N
InChI
InChI=1S/C9H13N5O3/c1-5(2-15)17-4-14-3-11-6-7(14)12-9(10)13-8(6)16/h3,5,15H,2,4H2,1H3,(H3,10,12,13,16)
InChIKey
UNWIIRHTNRPNHU-UHFFFAOYSA-N
Compound name
2-amino-9-(1-hydroxypropan-2-yloxymethyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

239.10184 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.10912 151.0
[M+Na]+ 262.09106 161.4
[M-H]- 238.09456 148.5
[M+NH4]+ 257.13566 164.6
[M+K]+ 278.06500 157.5
[M+H-H2O]+ 222.09910 142.9
[M+HCOO]- 284.10004 169.5
[M+CH3COO]- 298.11569 189.2
[M+Na-2H]- 260.07651 155.9
[M]+ 239.10129 152.7
[M]- 239.10239 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.