CID 474601

Chembl562061

Structural Information

Molecular Formula
C21H28N2O2S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2CC3CCCC3)C(C)C)C
InChI
InChI=1S/C21H28N2O2S/c1-13(2)18-19(24)22-21(25)23(12-16-7-5-6-8-16)20(18)26-17-10-14(3)9-15(4)11-17/h9-11,13,16H,5-8,12H2,1-4H3,(H,22,24,25)
InChIKey
POLUHUAKHYNQTR-UHFFFAOYSA-N
Compound name
1-(cyclopentylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

372.18716 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.19444 189.8
[M+Na]+ 395.17638 198.0
[M-H]- 371.17988 196.2
[M+NH4]+ 390.22098 201.7
[M+K]+ 411.15032 191.1
[M+H-H2O]+ 355.18442 181.5
[M+HCOO]- 417.18536 201.8
[M+CH3COO]- 431.20101 216.4
[M+Na-2H]- 393.16183 183.7
[M]+ 372.18661 191.6
[M]- 372.18771 191.6
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