CID 135402801

Thio-dabo 11a

Structural Information

Molecular Formula
C19H20N2OS
SMILES
CCC(C)SC1=NC(=CC(=O)N1)CC2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C19H20N2OS/c1-3-13(2)23-19-20-17(12-18(22)21-19)11-14-8-9-15-6-4-5-7-16(15)10-14/h4-10,12-13H,3,11H2,1-2H3,(H,20,21,22)
InChIKey
VQGBUCJNARIXCH-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.12964 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.13692 175.2
[M+Na]+ 347.11886 183.6
[M-H]- 323.12236 178.6
[M+NH4]+ 342.16346 187.7
[M+K]+ 363.09280 176.1
[M+H-H2O]+ 307.12690 166.3
[M+HCOO]- 369.12784 187.9
[M+CH3COO]- 383.14349 184.9
[M+Na-2H]- 345.10431 177.5
[M]+ 324.12909 177.4
[M]- 324.13019 177.4
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.