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]+ 365.16823 186.8
[M+Na]+ 387.15017 193.4
[M-H]- 363.15367 193.0
[M+NH4]+ 382.19477 199.1
[M+K]+ 403.12411 185.7
[M+H-H2O]+ 347.15821 177.8
[M+HCOO]- 409.15915 198.1
[M+CH3COO]- 423.17480 195.6
[M+Na-2H]- 385.13562 185.2
[M]+ 364.16040 185.8
[M]- 364.16150 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.