CID 135402737

Thio-dabo 3g

Structural Information

Molecular Formula
C22H24N2OS
SMILES
CC(C1=CC=CC2=CC=CC=C21)C3=CC(=O)NC(=N3)SC4CCCCC4
InChI
InChI=1S/C22H24N2OS/c1-15(18-13-7-9-16-8-5-6-12-19(16)18)20-14-21(25)24-22(23-20)26-17-10-3-2-4-11-17/h5-9,12-15,17H,2-4,10-11H2,1H3,(H,23,24,25)
InChIKey
WUTDUYRUVOILRH-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-4-(1-naphthalen-1-ylethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.16095 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.16823 185.3
[M+Na]+ 387.15017 190.6
[M-H]- 363.15367 190.5
[M+NH4]+ 382.19477 195.2
[M+K]+ 403.12411 182.7
[M+H-H2O]+ 347.15821 175.1
[M+HCOO]- 409.15915 194.1
[M+CH3COO]- 423.17480 193.0
[M+Na-2H]- 385.13562 185.9
[M]+ 364.16040 181.7
[M]- 364.16150 181.7
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.