CID 478063

284681-67-0

Structural Information

Molecular Formula
C14H15FN2O2S
SMILES
CCC(C)OC1=CC(=O)NC(=N1)SC2=CC=C(C=C2)F
InChI
InChI=1S/C14H15FN2O2S/c1-3-9(2)19-13-8-12(18)16-14(17-13)20-11-6-4-10(15)5-7-11/h4-9H,3H2,1-2H3,(H,16,17,18)
InChIKey
HOAIGVNXYPXAEW-UHFFFAOYSA-N
Compound name
4-butan-2-yloxy-2-(4-fluorophenyl)sulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.08383 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.09111 163.3
[M+Na]+ 317.07305 172.4
[M-H]- 293.07655 165.2
[M+NH4]+ 312.11765 176.1
[M+K]+ 333.04699 166.6
[M+H-H2O]+ 277.08109 154.1
[M+HCOO]- 339.08203 177.0
[M+CH3COO]- 353.09768 198.8
[M+Na-2H]- 315.05850 164.2
[M]+ 294.08328 165.4
[M]- 294.08438 165.4
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.