CID 493041

Chembl58370

Structural Information

Molecular Formula
C7H12N3O5P
SMILES
C1=C(N=CN(C1=O)CCOCP(=O)(O)O)N
InChI
InChI=1S/C7H12N3O5P/c8-6-3-7(11)10(4-9-6)1-2-15-5-16(12,13)14/h3-4H,1-2,5,8H2,(H2,12,13,14)
InChIKey
XVWKYACFCKUJKH-UHFFFAOYSA-N
Compound name
2-(4-amino-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

24
Patents

249.05145 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.05873 152.3
[M+Na]+ 272.04067 160.1
[M-H]- 248.04417 149.5
[M+NH4]+ 267.08527 165.4
[M+K]+ 288.01461 158.3
[M+H-H2O]+ 232.04871 142.9
[M+HCOO]- 294.04965 177.0
[M+CH3COO]- 308.06530 188.8
[M+Na-2H]- 270.02612 155.7
[M]+ 249.05090 153.9
[M]- 249.05200 153.9
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