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 159.4
[M+Na]+ 287.08248 166.4
[M-H]- 263.08598 161.6
[M+NH4]+ 282.12708 173.2
[M+K]+ 303.05642 161.0
[M+H-H2O]+ 247.09052 151.4
[M+HCOO]- 309.09146 171.4
[M+CH3COO]- 323.10711 192.5
[M+Na-2H]- 285.06793 159.5
[M]+ 264.09271 157.9
[M]- 264.09381 157.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.