CID 489847

2-(6-amino-purin-9-ylamino)-allyloxymethyl-phosphonic acid

Structural Information

Molecular Formula
C9H13N6O4P
SMILES
C=C(COCP(=O)(O)O)NN1C=NC2=C(N=CN=C21)N
InChI
InChI=1S/C9H13N6O4P/c1-6(2-19-5-20(16,17)18)14-15-4-13-7-8(10)11-3-12-9(7)15/h3-4,14H,1-2,5H2,(H2,10,11,12)(H2,16,17,18)
InChIKey
RSNVKQDWPWNSFN-UHFFFAOYSA-N
Compound name
2-[(6-aminopurin-9-yl)amino]prop-2-enoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.07358 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08086 164.3
[M+Na]+ 323.06280 171.6
[M-H]- 299.06630 160.5
[M+NH4]+ 318.10740 174.8
[M+K]+ 339.03674 169.1
[M+H-H2O]+ 283.07084 153.6
[M+HCOO]- 345.07178 187.2
[M+CH3COO]- 359.08743 202.0
[M+Na-2H]- 321.04825 168.0
[M]+ 300.07303 165.3
[M]- 300.07413 165.3
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.