CID 466652

Chembl77892

Structural Information

Molecular Formula
C18H24N2O3S
SMILES
CCCC1=C(N(C(=O)NC1=O)OCCC)SC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C18H24N2O3S/c1-5-7-15-16(21)19-18(22)20(23-8-6-2)17(15)24-14-10-12(3)9-13(4)11-14/h9-11H,5-8H2,1-4H3,(H,19,21,22)
InChIKey
DPMLGTUHJQPTIZ-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-1-propoxy-5-propylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.15076 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.15804 181.0
[M+Na]+ 371.13998 191.1
[M-H]- 347.14348 184.5
[M+NH4]+ 366.18458 192.4
[M+K]+ 387.11392 184.5
[M+H-H2O]+ 331.14802 172.3
[M+HCOO]- 393.14896 195.6
[M+CH3COO]- 407.16461 212.3
[M+Na-2H]- 369.12543 179.4
[M]+ 348.15021 187.9
[M]- 348.15131 187.9
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.