CID 3010098

89419-23-8

Structural Information

Molecular Formula
C9H13N5O3
SMILES
C1=C2C(=NC(=N1)N)N(C=N2)COC(CO)CO
InChI
InChI=1S/C9H13N5O3/c10-9-11-1-7-8(13-9)14(4-12-7)5-17-6(2-15)3-16/h1,4,6,15-16H,2-3,5H2,(H2,10,11,13)
InChIKey
WVDCJUSYASXINB-UHFFFAOYSA-N
Compound name
2-[(2-aminopurin-9-yl)methoxy]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

239.10184 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.10912 150.2
[M+Na]+ 262.09106 159.4
[M-H]- 238.09456 147.3
[M+NH4]+ 257.13566 163.5
[M+K]+ 278.06500 156.2
[M+H-H2O]+ 222.09910 141.7
[M+HCOO]- 284.10004 168.6
[M+CH3COO]- 298.11569 188.6
[M+Na-2H]- 260.07651 156.0
[M]+ 239.10129 152.2
[M]- 239.10239 152.2
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