CID 478071

284681-76-1

Structural Information

Molecular Formula
C15H18N2O3S
SMILES
CCC(C)OC1=CC(=O)NC(=N1)SC2=CC=C(C=C2)OC
InChI
InChI=1S/C15H18N2O3S/c1-4-10(2)20-14-9-13(18)16-15(17-14)21-12-7-5-11(19-3)6-8-12/h5-10H,4H2,1-3H3,(H,16,17,18)
InChIKey
QOKPKLLNWDSGKL-UHFFFAOYSA-N
Compound name
4-butan-2-yloxy-2-(4-methoxyphenyl)sulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.10382 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11110 168.6
[M+Na]+ 329.09304 177.0
[M-H]- 305.09654 171.7
[M+NH4]+ 324.13764 180.9
[M+K]+ 345.06698 172.1
[M+H-H2O]+ 289.10108 160.0
[M+HCOO]- 351.10202 183.2
[M+CH3COO]- 365.11767 201.2
[M+Na-2H]- 327.07849 169.7
[M]+ 306.10327 173.4
[M]- 306.10437 173.4
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.