CID 466650

Chembl75927

Structural Information

Molecular Formula
C22H22N2O3S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2OCC3=CC=CC=C3)C4CC4)C
InChI
InChI=1S/C22H22N2O3S/c1-14-10-15(2)12-18(11-14)28-21-19(17-8-9-17)20(25)23-22(26)24(21)27-13-16-6-4-3-5-7-16/h3-7,10-12,17H,8-9,13H2,1-2H3,(H,23,25,26)
InChIKey
REYXPWZVSUIDHU-UHFFFAOYSA-N
Compound name
5-cyclopropyl-6-(3,5-dimethylphenyl)sulfanyl-1-phenylmethoxypyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.1351 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.14238 192.0
[M+Na]+ 417.12432 202.9
[M-H]- 393.12782 201.5
[M+NH4]+ 412.16892 196.1
[M+K]+ 433.09826 194.5
[M+H-H2O]+ 377.13236 182.0
[M+HCOO]- 439.13330 207.6
[M+CH3COO]- 453.14895 201.2
[M+Na-2H]- 415.10977 191.3
[M]+ 394.13455 198.1
[M]- 394.13565 198.1
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.