CID 9929415

Chembl549981

Structural Information

Molecular Formula
C21H28N2O2S
SMILES
CCC1=C(N(C(=O)NC1=O)CC2CCCCC2)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C21H28N2O2S/c1-4-18-19(24)22-21(25)23(13-16-8-6-5-7-9-16)20(18)26-17-11-14(2)10-15(3)12-17/h10-12,16H,4-9,13H2,1-3H3,(H,22,24,25)
InChIKey
DXEHAYVNEFZGRQ-UHFFFAOYSA-N
Compound name
1-(cyclohexylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

372.18716 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.19444 189.8
[M+Na]+ 395.17638 197.1
[M-H]- 371.17988 195.2
[M+NH4]+ 390.22098 199.5
[M+K]+ 411.15032 189.4
[M+H-H2O]+ 355.18442 180.0
[M+HCOO]- 417.18536 200.4
[M+CH3COO]- 431.20101 216.2
[M+Na-2H]- 393.16183 186.4
[M]+ 372.18661 189.6
[M]- 372.18771 189.6
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.