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

13
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.