CID 466638

Chembl77063

Structural Information

Molecular Formula
C23H26N2O3S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2OCCC3=CC=CC=C3)C(C)C)C
InChI
InChI=1S/C23H26N2O3S/c1-15(2)20-21(26)24-23(27)25(28-11-10-18-8-6-5-7-9-18)22(20)29-19-13-16(3)12-17(4)14-19/h5-9,12-15H,10-11H2,1-4H3,(H,24,26,27)
InChIKey
QAVSOBDMRVPKPI-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-1-(2-phenylethoxy)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.1664 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.17368 198.6
[M+Na]+ 433.15562 207.3
[M-H]- 409.15912 204.9
[M+NH4]+ 428.20022 206.6
[M+K]+ 449.12956 199.8
[M+H-H2O]+ 393.16366 188.2
[M+HCOO]- 455.16460 211.8
[M+CH3COO]- 469.18025 224.0
[M+Na-2H]- 431.14107 196.1
[M]+ 410.16585 203.8
[M]- 410.16695 203.8
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.