CID 15958290

2-[3-[(3,5-difluorophenyl)methyl]-2,4-dioxo-pyrimidin-1-yl]acetonitrile

Structural Information

Molecular Formula
C13H9F2N3O2
SMILES
C1=CN(C(=O)N(C1=O)CC2=CC(=CC(=C2)F)F)CC#N
InChI
InChI=1S/C13H9F2N3O2/c14-10-5-9(6-11(15)7-10)8-18-12(19)1-3-17(4-2-16)13(18)20/h1,3,5-7H,4,8H2
InChIKey
JYWGCIYIKLWGIK-UHFFFAOYSA-N
Compound name
2-[3-[(3,5-difluorophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

277.06628 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.07356 154.3
[M+Na]+ 300.05550 167.2
[M-H]- 276.05900 155.2
[M+NH4]+ 295.10010 166.3
[M+K]+ 316.02944 161.6
[M+H-H2O]+ 260.06354 137.4
[M+HCOO]- 322.06448 171.1
[M+CH3COO]- 336.08013 209.7
[M+Na-2H]- 298.04095 157.5
[M]+ 277.06573 149.4
[M]- 277.06683 149.4
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

No patent data available for this compound.