CID 135402814

Thio-dabo 7l

Structural Information

Molecular Formula
C18H22N2OS
SMILES
CC1=CC(=CC=C1)CC2=CC(=O)NC(=N2)SC3CCCCC3
InChI
InChI=1S/C18H22N2OS/c1-13-6-5-7-14(10-13)11-15-12-17(21)20-18(19-15)22-16-8-3-2-4-9-16/h5-7,10,12,16H,2-4,8-9,11H2,1H3,(H,19,20,21)
InChIKey
LFWBMNJEBLDFHE-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.1453 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15258 173.3
[M+Na]+ 337.13452 179.5
[M-H]- 313.13802 178.2
[M+NH4]+ 332.17912 184.7
[M+K]+ 353.10846 172.3
[M+H-H2O]+ 297.14256 163.7
[M+HCOO]- 359.14350 184.7
[M+CH3COO]- 373.15915 182.3
[M+Na-2H]- 335.11997 173.4
[M]+ 314.14475 170.1
[M]- 314.14585 170.1
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.