CID 135402780

Thio-dabo 5ee

Structural Information

Molecular Formula
C17H18F2N2OS
SMILES
C1CCC(CC1)SC2=NC(=CC(=O)N2)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C17H18F2N2OS/c18-14-7-4-8-15(19)13(14)9-11-10-16(22)21-17(20-11)23-12-5-2-1-3-6-12/h4,7-8,10,12H,1-3,5-6,9H2,(H,20,21,22)
InChIKey
OJJLKEKDCKDDMJ-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.11078 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.11806 174.8
[M+Na]+ 359.10000 182.3
[M-H]- 335.10350 177.4
[M+NH4]+ 354.14460 185.4
[M+K]+ 375.07394 174.3
[M+H-H2O]+ 319.10804 163.5
[M+HCOO]- 381.10898 184.4
[M+CH3COO]- 395.12463 183.3
[M+Na-2H]- 357.08545 173.5
[M]+ 336.11023 169.7
[M]- 336.11133 169.7
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.