CID 135402802

Thio-dabo 11c

Structural Information

Molecular Formula
C21H22N2OS
SMILES
C1CCC(CC1)SC2=NC(=CC(=O)N2)CC3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C21H22N2OS/c24-20-14-18(22-21(23-20)25-19-8-2-1-3-9-19)13-15-10-11-16-6-4-5-7-17(16)12-15/h4-7,10-12,14,19H,1-3,8-9,13H2,(H,22,23,24)
InChIKey
KTCQDNOOLNVXBA-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.1453 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.15258 181.2
[M+Na]+ 373.13452 187.5
[M-H]- 349.13802 186.6
[M+NH4]+ 368.17912 191.9
[M+K]+ 389.10846 179.1
[M+H-H2O]+ 333.14256 171.0
[M+HCOO]- 395.14350 191.5
[M+CH3COO]- 409.15915 189.5
[M+Na-2H]- 371.11997 183.3
[M]+ 350.14475 177.8
[M]- 350.14585 177.8
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.