CID 3076949

4(1h)-pyrimidinone, 2,2'-(1,6-hexanediyl)bis(5-fluoro-

Structural Information

Molecular Formula
C14H16F2N4O2
SMILES
C1=C(C(=O)NC(=N1)CCCCCCC2=NC=C(C(=O)N2)F)F
InChI
InChI=1S/C14H16F2N4O2/c15-9-7-17-11(19-13(9)21)5-3-1-2-4-6-12-18-8-10(16)14(22)20-12/h7-8H,1-6H2,(H,17,19,21)(H,18,20,22)
InChIKey
HAPGAZMGCLRKFK-UHFFFAOYSA-N
Compound name
5-fluoro-2-[6-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)hexyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.12415 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13143 170.9
[M+Na]+ 333.11337 180.9
[M-H]- 309.11687 167.3
[M+NH4]+ 328.15797 179.1
[M+K]+ 349.08731 172.9
[M+H-H2O]+ 293.12141 159.1
[M+HCOO]- 355.12235 185.3
[M+CH3COO]- 369.13800 200.9
[M+Na-2H]- 331.09882 173.8
[M]+ 310.12360 169.1
[M]- 310.12470 169.1
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.