CID 135499679

Chembl33706

Structural Information

Molecular Formula
C20H22N2OS
SMILES
CCC(CC)SC1=NC(=CC(=O)N1)CC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C20H22N2OS/c1-3-17(4-2)24-20-21-16(13-19(23)22-20)12-15-10-7-9-14-8-5-6-11-18(14)15/h5-11,13,17H,3-4,12H2,1-2H3,(H,21,22,23)
InChIKey
JFQYGCFPKGIETG-UHFFFAOYSA-N
Compound name
4-(naphthalen-1-ylmethyl)-2-pentan-3-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.1453 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15258 179.5
[M+Na]+ 361.13452 187.4
[M-H]- 337.13802 182.8
[M+NH4]+ 356.17912 191.4
[M+K]+ 377.10846 179.8
[M+H-H2O]+ 321.14256 170.4
[M+HCOO]- 383.14350 191.8
[M+CH3COO]- 397.15915 188.8
[M+Na-2H]- 359.11997 181.4
[M]+ 338.14475 182.0
[M]- 338.14585 182.0
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.