CID 3009334

Chembl279304

Structural Information

Molecular Formula
C9H12N3O5P
SMILES
C1=CN(C(=O)N=C1N)CC#CCOCP(=O)(O)O
InChI
InChI=1S/C9H12N3O5P/c10-8-3-5-12(9(13)11-8)4-1-2-6-17-7-18(14,15)16/h3,5H,4,6-7H2,(H2,10,11,13)(H2,14,15,16)
InChIKey
NLBZZOTUEOLIIM-UHFFFAOYSA-N
Compound name
4-(4-amino-2-oxopyrimidin-1-yl)but-2-ynoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.05145 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.05873 155.3
[M+Na]+ 296.04067 163.7
[M-H]- 272.04417 150.7
[M+NH4]+ 291.08527 165.6
[M+K]+ 312.01461 161.4
[M+H-H2O]+ 256.04871 139.7
[M+HCOO]- 318.04965 173.1
[M+CH3COO]- 332.06530 198.9
[M+Na-2H]- 294.02612 156.8
[M]+ 273.05090 150.8
[M]- 273.05200 150.8
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.