CID 466628

Chembl76986

Structural Information

Molecular Formula
C18H24N2O3S
SMILES
CCCON1C(=C(C(=O)NC1=O)C(C)C)SC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C18H24N2O3S/c1-6-7-23-20-17(15(11(2)3)16(21)19-18(20)22)24-14-9-12(4)8-13(5)10-14/h8-11H,6-7H2,1-5H3,(H,19,21,22)
InChIKey
MCGROHSXZUTEGF-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-yl-1-propoxypyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.15076 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.15804 180.5
[M+Na]+ 371.13998 190.2
[M-H]- 347.14348 184.1
[M+NH4]+ 366.18458 191.8
[M+K]+ 387.11392 184.2
[M+H-H2O]+ 331.14802 172.0
[M+HCOO]- 393.14896 194.0
[M+CH3COO]- 407.16461 213.2
[M+Na-2H]- 369.12543 178.0
[M]+ 348.15021 186.9
[M]- 348.15131 186.9
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.