CID 135402799

Thio-dabo 10j

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

338.1453 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15258 179.8
[M+Na]+ 361.13452 188.6
[M-H]- 337.13802 183.4
[M+NH4]+ 356.17912 192.0
[M+K]+ 377.10846 181.0
[M+H-H2O]+ 321.14256 170.9
[M+HCOO]- 383.14350 192.1
[M+CH3COO]- 397.15915 189.4
[M+Na-2H]- 359.11997 180.9
[M]+ 338.14475 182.7
[M]- 338.14585 182.7
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.