CID 135529917

199851-96-2

Structural Information

Molecular Formula
C21H30N2O3S
SMILES
CCC1=C(N=C(NC1=O)SCC(OCC)OCC)CC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C21H30N2O3S/c1-6-17-18(12-16-10-14(4)9-15(5)11-16)22-21(23-20(17)24)27-13-19(25-7-2)26-8-3/h9-11,19H,6-8,12-13H2,1-5H3,(H,22,23,24)
InChIKey
CHICPYFDBHXNEO-UHFFFAOYSA-N
Compound name
2-(2,2-diethoxyethylsulfanyl)-4-[(3,5-dimethylphenyl)methyl]-5-ethyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.19772 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.20500 194.3
[M+Na]+ 413.18694 201.5
[M-H]- 389.19044 196.9
[M+NH4]+ 408.23154 203.6
[M+K]+ 429.16088 195.5
[M+H-H2O]+ 373.19498 184.9
[M+HCOO]- 435.19592 206.7
[M+CH3COO]- 449.21157 221.3
[M+Na-2H]- 411.17239 191.1
[M]+ 390.19717 201.9
[M]- 390.19827 201.9
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.