CID 15957702

Chembl562588

Structural Information

Molecular Formula
C20H26N2O2S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2CC3CCC3)C(C)C)C
InChI
InChI=1S/C20H26N2O2S/c1-12(2)17-18(23)21-20(24)22(11-15-6-5-7-15)19(17)25-16-9-13(3)8-14(4)10-16/h8-10,12,15H,5-7,11H2,1-4H3,(H,21,23,24)
InChIKey
JCHFWQZDJSROOH-UHFFFAOYSA-N
Compound name
1-(cyclobutylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

358.1715 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.17878 183.7
[M+Na]+ 381.16072 190.2
[M-H]- 357.16422 189.0
[M+NH4]+ 376.20532 187.7
[M+K]+ 397.13466 186.9
[M+H-H2O]+ 341.16876 168.5
[M+HCOO]- 403.16970 194.4
[M+CH3COO]- 417.18535 217.6
[M+Na-2H]- 379.14617 179.3
[M]+ 358.17095 194.6
[M]- 358.17205 194.6
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