CID 466653

Chembl305944

Structural Information

Molecular Formula
C18H24N2O4S
SMILES
CCCC1=C(N(C(=O)NC1=O)OCCCO)SC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C18H24N2O4S/c1-4-6-15-16(22)19-18(23)20(24-8-5-7-21)17(15)25-14-10-12(2)9-13(3)11-14/h9-11,21H,4-8H2,1-3H3,(H,19,22,23)
InChIKey
VJGXSFMMEXCFPA-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-1-(3-hydroxypropoxy)-5-propylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.1457 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.15298 184.5
[M+Na]+ 387.13492 193.7
[M-H]- 363.13842 186.5
[M+NH4]+ 382.17952 194.3
[M+K]+ 403.10886 187.0
[M+H-H2O]+ 347.14296 175.8
[M+HCOO]- 409.14390 197.7
[M+CH3COO]- 423.15955 212.2
[M+Na-2H]- 385.12037 182.7
[M]+ 364.14515 190.9
[M]- 364.14625 190.9
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.