CID 135471575

Chembl315215

Structural Information

Molecular Formula
C22H24N2OS
SMILES
CCC(C1=CC=CC2=CC=CC=C21)C3=CC(=O)NC(=N3)SC4CCCC4
InChI
InChI=1S/C22H24N2OS/c1-2-17(19-13-7-9-15-8-3-6-12-18(15)19)20-14-21(25)24-22(23-20)26-16-10-4-5-11-16/h3,6-9,12-14,16-17H,2,4-5,10-11H2,1H3,(H,23,24,25)
InChIKey
NLEQDBIPFBBVRO-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylpropyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.16095 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.168226 186.8
[M+Na]+ 387.150168 193.4
[M-H]- 363.153674 193.0
[M+NH4]+ 382.194773 199.1
[M+K]+ 403.124108 185.7
[M+H-H2O]+ 347.158210 177.8
[M+HCOO]- 409.159151 198.1
[M+CH3COO]- 423.174801 195.6
[M+Na-2H]- 385.135616 185.2
[M]+ 364.16040142 185.8
[M]- 364.16149858 185.8
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.