CID 3036521

4(1h)-pyrimidinone, tetrahydro-1-((4-ethoxyphenyl)methyl)-2-thioxo-

Structural Information

Molecular Formula
C13H16N2O2S
SMILES
CCOC1=CC=C(C=C1)CN2CCC(=O)NC2=S
InChI
InChI=1S/C13H16N2O2S/c1-2-17-11-5-3-10(4-6-11)9-15-8-7-12(16)14-13(15)18/h3-6H,2,7-9H2,1H3,(H,14,16,18)
InChIKey
OBCQTRKQWIKOOY-UHFFFAOYSA-N
Compound name
1-[(4-ethoxyphenyl)methyl]-2-sulfanylidene-1,3-diazinan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.09326 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.10054 160.5
[M+Na]+ 287.08248 172.5
[M+NH4]+ 282.12708 167.7
[M+K]+ 303.05642 163.8
[M-H]- 263.08598 162.6
[M+Na-2H]- 285.06793 165.6
[M]+ 264.09271 163.1
[M]- 264.09381 163.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.