CID 9841087

Chembl539429

Structural Information

Molecular Formula
C19H24N2O2S
SMILES
CCC1=C(N(C(=O)NC1=O)CC2CCC2)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C19H24N2O2S/c1-4-16-17(22)20-19(23)21(11-14-6-5-7-14)18(16)24-15-9-12(2)8-13(3)10-15/h8-10,14H,4-7,11H2,1-3H3,(H,20,22,23)
InChIKey
RQLJMFJBLWRMIZ-UHFFFAOYSA-N
Compound name
1-(cyclobutylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

344.15585 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.16313 178.3
[M+Na]+ 367.14507 185.7
[M-H]- 343.14857 183.8
[M+NH4]+ 362.18967 183.0
[M+K]+ 383.11901 182.0
[M+H-H2O]+ 327.15311 163.2
[M+HCOO]- 389.15405 190.4
[M+CH3COO]- 403.16970 213.9
[M+Na-2H]- 365.13052 175.5
[M]+ 344.15530 189.5
[M]- 344.15640 189.5
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