CID 466637

Chembl79088

Structural Information

Molecular Formula
C22H24N2O3S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2OCC3=CC=CC=C3)C(C)C)C
InChI
InChI=1S/C22H24N2O3S/c1-14(2)19-20(25)23-22(26)24(27-13-17-8-6-5-7-9-17)21(19)28-18-11-15(3)10-16(4)12-18/h5-12,14H,13H2,1-4H3,(H,23,25,26)
InChIKey
HTWKPSQEQFYQIU-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-1-phenylmethoxy-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.15076 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.15804 194.3
[M+Na]+ 419.13998 203.6
[M-H]- 395.14348 200.8
[M+NH4]+ 414.18458 202.9
[M+K]+ 435.11392 196.3
[M+H-H2O]+ 379.14802 184.2
[M+HCOO]- 441.14896 207.9
[M+CH3COO]- 455.16461 221.1
[M+Na-2H]- 417.12543 192.3
[M]+ 396.15021 199.3
[M]- 396.15131 199.3
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.