CID 135480696

Schembl755074

Structural Information

Molecular Formula
C17H14FN3O2
SMILES
CC1=NC(=C(C(=O)N1)O)C2=NC=C(C=C2)CC3=CC=C(C=C3)F
InChI
InChI=1S/C17H14FN3O2/c1-10-20-15(16(22)17(23)21-10)14-7-4-12(9-19-14)8-11-2-5-13(18)6-3-11/h2-7,9,22H,8H2,1H3,(H,20,21,23)
InChIKey
HYMCQMDSIDUPDZ-UHFFFAOYSA-N
Compound name
4-[5-[(4-fluorophenyl)methyl]pyridin-2-yl]-5-hydroxy-2-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

311.107 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.11428 173.1
[M+Na]+ 334.09622 183.7
[M-H]- 310.09972 175.9
[M+NH4]+ 329.14082 182.4
[M+K]+ 350.07016 175.8
[M+H-H2O]+ 294.10426 161.8
[M+HCOO]- 356.10520 190.0
[M+CH3COO]- 370.12085 183.1
[M+Na-2H]- 332.08167 176.8
[M]+ 311.10645 171.4
[M]- 311.10755 171.4
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

patents stripe