CID 135402735

Thio-dabo 3e

Structural Information

Molecular Formula
C19H20N2OS
SMILES
CC(C)SC1=NC(=CC(=O)N1)C(C)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C19H20N2OS/c1-12(2)23-19-20-17(11-18(22)21-19)13(3)15-10-6-8-14-7-4-5-9-16(14)15/h4-13H,1-3H3,(H,20,21,22)
InChIKey
LDUKMLGVURLVHG-UHFFFAOYSA-N
Compound name
4-(1-naphthalen-1-ylethyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.12964 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.13692 174.9
[M+Na]+ 347.11886 182.9
[M-H]- 323.12236 178.4
[M+NH4]+ 342.16346 187.3
[M+K]+ 363.09280 176.0
[M+H-H2O]+ 307.12690 166.2
[M+HCOO]- 369.12784 186.5
[M+CH3COO]- 383.14349 184.6
[M+Na-2H]- 345.10431 176.3
[M]+ 324.12909 176.6
[M]- 324.13019 176.6
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.