CID 135434822

Zinc03648119

Structural Information

Molecular Formula
C15H17F2N3O
SMILES
CCCNC1=NC(=CC(=O)N1)C(C)C2=C(C=CC=C2F)F
InChI
InChI=1S/C15H17F2N3O/c1-3-7-18-15-19-12(8-13(21)20-15)9(2)14-10(16)5-4-6-11(14)17/h4-6,8-9H,3,7H2,1-2H3,(H2,18,19,20,21)
InChIKey
QNSWNLMBDNBQOA-UHFFFAOYSA-N
Compound name
4-[1-(2,6-difluorophenyl)ethyl]-2-(propylamino)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.13397 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.14125 166.7
[M+Na]+ 316.12319 175.5
[M-H]- 292.12669 167.3
[M+NH4]+ 311.16779 178.8
[M+K]+ 332.09713 169.3
[M+H-H2O]+ 276.13123 156.0
[M+HCOO]- 338.13217 184.8
[M+CH3COO]- 352.14782 205.0
[M+Na-2H]- 314.10864 168.9
[M]+ 293.13342 164.1
[M]- 293.13452 164.1
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.