CID 15957707

Chembl564915

Structural Information

Molecular Formula
C22H24N2O2S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2CC3=CC=CC=C3)C(C)C)C
InChI
InChI=1S/C22H24N2O2S/c1-14(2)19-20(25)23-22(26)24(13-17-8-6-5-7-9-17)21(19)27-18-11-15(3)10-16(4)12-18/h5-12,14H,13H2,1-4H3,(H,23,25,26)
InChIKey
MAQOZLMMCLLVCX-UHFFFAOYSA-N
Compound name
1-benzyl-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

380.15585 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.16313 190.8
[M+Na]+ 403.14507 200.4
[M-H]- 379.14857 197.3
[M+NH4]+ 398.18967 200.2
[M+K]+ 419.11901 192.3
[M+H-H2O]+ 363.15311 181.0
[M+HCOO]- 425.15405 204.2
[M+CH3COO]- 439.16970 218.9
[M+Na-2H]- 401.13052 188.7
[M]+ 380.15530 194.4
[M]- 380.15640 194.4
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

patents stripe