CID 99933

4(3h)-pyrimidinone, 3-(2-fluorophenyl)-2-(methylthio)-

Structural Information

Molecular Formula

C₁₁H₉FN₂OS

SMILES

CSC1=NC=CC(=O)N1C2=CC=CC=C2F

InChI

InChI=1S/C11H9FN2OS/c1-16-11-13-7-6-10(15)14(11)9-5-3-2-4-8(9)12/h2-7H,1H3

InChIKey

PCRAYWOXYGXYNF-UHFFFAOYSA-N

Compound name

3-(2-fluorophenyl)-2-methylsulfanylpyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 236.04196 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	237.049236	146.4
[M+Na]+	259.031178	157.9
[M-H]-	235.034684	150.2
[M+NH4]+	254.075783	162.5
[M+K]+	275.005118	152.7
[M+H-H2O]+	219.039220	137.6
[M+HCOO]-	281.040161	163.4
[M+CH3COO]-	295.055811	159.4
[M+Na-2H]-	257.016626	150.1
[M]+	236.04141142	148.5
[M]-	236.04250858	148.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.