CID 135496369

Chembl33081

Structural Information

Molecular Formula
C17H20N2O2S
SMILES
C1CCC(CC1)SC2=NC(=CC(=O)N2)COC3=CC=CC=C3
InChI
InChI=1S/C17H20N2O2S/c20-16-11-13(12-21-14-7-3-1-4-8-14)18-17(19-16)22-15-9-5-2-6-10-15/h1,3-4,7-8,11,15H,2,5-6,9-10,12H2,(H,18,19,20)
InChIKey
AIODUOYCDVJOKJ-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-4-(phenoxymethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.12454 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13182 171.9
[M+Na]+ 339.11376 177.4
[M-H]- 315.11726 176.6
[M+NH4]+ 334.15836 182.8
[M+K]+ 355.08770 171.0
[M+H-H2O]+ 299.12180 162.2
[M+HCOO]- 361.12274 184.0
[M+CH3COO]- 375.13839 180.8
[M+Na-2H]- 337.09921 173.4
[M]+ 316.12399 169.4
[M]- 316.12509 169.4
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.