CID 3015630

1,3-propanediol, 2-(6-amino-9h-purin-9-yl)-

Structural Information

Molecular Formula
C8H11N5O2
SMILES
C1=NC(=C2C(=N1)N(C=N2)C(CO)CO)N
InChI
InChI=1S/C8H11N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)5(1-14)2-15/h3-5,14-15H,1-2H2,(H2,9,10,11)
InChIKey
JZTTXLCJBBVXHW-UHFFFAOYSA-N
Compound name
2-(6-aminopurin-9-yl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

209.09128 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.098556 143.7
[M+Na]+ 232.080498 153.7
[M-H]- 208.084004 141.0
[M+NH4]+ 227.125103 158.4
[M+K]+ 248.054438 150.0
[M+H-H2O]+ 192.088540 135.6
[M+HCOO]- 254.089481 162.2
[M+CH3COO]- 268.105131 183.4
[M+Na-2H]- 230.065946 149.9
[M]+ 209.09073142 144.0
[M]- 209.09182858 144.0
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