CID 466655

Chembl77213

Structural Information

Molecular Formula
C23H26N2O3S
SMILES
CCCC1=C(N(C(=O)NC1=O)OCCC2=CC=CC=C2)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C23H26N2O3S/c1-4-8-20-21(26)24-23(27)25(28-12-11-18-9-6-5-7-10-18)22(20)29-19-14-16(2)13-17(3)15-19/h5-7,9-10,13-15H,4,8,11-12H2,1-3H3,(H,24,26,27)
InChIKey
LHPWBOAEWTUWBL-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-1-(2-phenylethoxy)-5-propylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.1664 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.17368 199.1
[M+Na]+ 433.15562 208.3
[M-H]- 409.15912 205.3
[M+NH4]+ 428.20022 207.3
[M+K]+ 449.12956 200.2
[M+H-H2O]+ 393.16366 188.6
[M+HCOO]- 455.16460 213.4
[M+CH3COO]- 469.18025 223.1
[M+Na-2H]- 431.14107 197.6
[M]+ 410.16585 204.9
[M]- 410.16695 204.9
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.