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

6
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

literature stripe

Patent stripe

patents stripe