CID 135447787

Chembl87226

Structural Information

Molecular Formula
C19H22F2N2OS
SMILES
CC1=C(N=C(NC1=O)SC2CCCCC2)C(C)C3=C(C=CC=C3F)F
InChI
InChI=1S/C19H22F2N2OS/c1-11(16-14(20)9-6-10-15(16)21)17-12(2)18(24)23-19(22-17)25-13-7-4-3-5-8-13/h6,9-11,13H,3-5,7-8H2,1-2H3,(H,22,23,24)
InChIKey
QWLPFOROZPPJHY-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

364.1421 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.14938 183.3
[M+Na]+ 387.13132 190.4
[M-H]- 363.13482 186.0
[M+NH4]+ 382.17592 193.0
[M+K]+ 403.10526 182.6
[M+H-H2O]+ 347.13936 172.1
[M+HCOO]- 409.14030 191.1
[M+CH3COO]- 423.15595 191.2
[M+Na-2H]- 385.11677 179.4
[M]+ 364.14155 178.8
[M]- 364.14265 178.8
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.