CID 455667

4-amino-5-fluoro-1-(4-hydroxybut-2-ynyl)pyrimidin-2-one

Structural Information

Molecular Formula
C8H8FN3O2
SMILES
C1=C(C(=NC(=O)N1CC#CCO)N)F
InChI
InChI=1S/C8H8FN3O2/c9-6-5-12(3-1-2-4-13)8(14)11-7(6)10/h5,13H,3-4H2,(H2,10,11,14)
InChIKey
IMRUICCJMPVWGY-UHFFFAOYSA-N
Compound name
4-amino-5-fluoro-1-(4-hydroxybut-2-ynyl)pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

197.06006 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.06734 137.5
[M+Na]+ 220.04928 148.5
[M-H]- 196.05278 134.3
[M+NH4]+ 215.09388 151.3
[M+K]+ 236.02322 144.8
[M+H-H2O]+ 180.05732 123.5
[M+HCOO]- 242.05826 152.4
[M+CH3COO]- 256.07391 189.9
[M+Na-2H]- 218.03473 141.2
[M]+ 197.05951 130.1
[M]- 197.06061 130.1
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.