CID 474591

Chembl549360

Structural Information

Molecular Formula
C20H24N2O2S
SMILES
CCC1=C(N(C(=O)NC1=O)CC2CC=CC2)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C20H24N2O2S/c1-4-17-18(23)21-20(24)22(12-15-7-5-6-8-15)19(17)25-16-10-13(2)9-14(3)11-16/h5-6,9-11,15H,4,7-8,12H2,1-3H3,(H,21,23,24)
InChIKey
GVPDABAMJMXFEH-UHFFFAOYSA-N
Compound name
1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

356.15585 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.16313 185.0
[M+Na]+ 379.14507 195.1
[M-H]- 355.14857 191.9
[M+NH4]+ 374.18967 197.7
[M+K]+ 395.11901 187.5
[M+H-H2O]+ 339.15311 176.6
[M+HCOO]- 401.15405 199.8
[M+CH3COO]- 415.16970 212.2
[M+Na-2H]- 377.13052 181.1
[M]+ 356.15530 188.4
[M]- 356.15640 188.4
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