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

1
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

patents stripe