CID 135480721

2-amino-9-[[1-(aminomethyl)-2-hydroxy-ethoxy]methyl]-1h-purin-6-one

Structural Information

Molecular Formula
C9H14N6O3
SMILES
C1=NC2=C(N1COC(CN)CO)N=C(NC2=O)N
InChI
InChI=1S/C9H14N6O3/c10-1-5(2-16)18-4-15-3-12-6-7(15)13-9(11)14-8(6)17/h3,5,16H,1-2,4,10H2,(H3,11,13,14,17)
InChIKey
NUAMSNNRMCJTME-UHFFFAOYSA-N
Compound name
2-amino-9-[(1-amino-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

254.11273 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.12001 153.4
[M+Na]+ 277.10195 162.9
[M-H]- 253.10545 150.6
[M+NH4]+ 272.14655 165.8
[M+K]+ 293.07589 158.8
[M+H-H2O]+ 237.10999 145.0
[M+HCOO]- 299.11093 172.4
[M+CH3COO]- 313.12658 194.1
[M+Na-2H]- 275.08740 158.2
[M]+ 254.11218 153.4
[M]- 254.11328 153.4
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.