CID 2798614

Ccg-52787

Structural Information

Molecular Formula
C14H14N2O3S
SMILES
CC(=O)C1=CC(=C(C=C1)OC)CSC2=NC=CC(=O)N2
InChI
InChI=1S/C14H14N2O3S/c1-9(17)10-3-4-12(19-2)11(7-10)8-20-14-15-6-5-13(18)16-14/h3-7H,8H2,1-2H3,(H,15,16,18)
InChIKey
JQXANOKQUQWMJE-UHFFFAOYSA-N
Compound name
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

290.0725 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.07978 163.5
[M+Na]+ 313.06172 172.6
[M-H]- 289.06522 166.8
[M+NH4]+ 308.10632 176.3
[M+K]+ 329.03566 167.3
[M+H-H2O]+ 273.06976 155.2
[M+HCOO]- 335.07070 178.6
[M+CH3COO]- 349.08635 197.5
[M+Na-2H]- 311.04717 165.0
[M]+ 290.07195 167.3
[M]- 290.07305 167.3
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.