CID 6474744

Chembl301006

Structural Information

Molecular Formula
C20H24N2O2S
SMILES
CC1=C(N(C(=O)NC1=O)C/C=C/C2CCCCC2)SC3=CC=CC=C3
InChI
InChI=1S/C20H24N2O2S/c1-15-18(23)21-20(24)22(14-8-11-16-9-4-2-5-10-16)19(15)25-17-12-6-3-7-13-17/h3,6-8,11-13,16H,2,4-5,9-10,14H2,1H3,(H,21,23,24)/b11-8+
InChIKey
DYESNTMHYVAJGR-DHZHZOJOSA-N
Compound name
1-[(E)-3-cyclohexylprop-2-enyl]-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.15585 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.16313 184.8
[M+Na]+ 379.14507 191.3
[M-H]- 355.14857 189.8
[M+NH4]+ 374.18967 194.6
[M+K]+ 395.11901 183.1
[M+H-H2O]+ 339.15311 175.0
[M+HCOO]- 401.15405 196.1
[M+CH3COO]- 415.16970 193.2
[M+Na-2H]- 377.13052 183.3
[M]+ 356.15530 182.6
[M]- 356.15640 182.6
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

No patent data available for this compound.