CID 135499673

Chembl35243

Structural Information

Molecular Formula
C19H24N2OS
SMILES
CC1=C(N=C(NC1=O)SC2CCCCC2)CCC3=CC=CC=C3
InChI
InChI=1S/C19H24N2OS/c1-14-17(13-12-15-8-4-2-5-9-15)20-19(21-18(14)22)23-16-10-6-3-7-11-16/h2,4-5,8-9,16H,3,6-7,10-13H2,1H3,(H,20,21,22)
InChIKey
UQONKSBGUWCMPJ-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-5-methyl-4-(2-phenylethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.16095 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.16823 177.5
[M+Na]+ 351.15017 183.2
[M-H]- 327.15367 182.2
[M+NH4]+ 346.19477 188.3
[M+K]+ 367.12411 175.7
[M+H-H2O]+ 311.15821 167.7
[M+HCOO]- 373.15915 188.6
[M+CH3COO]- 387.17480 186.1
[M+Na-2H]- 349.13562 177.1
[M]+ 328.16040 174.6
[M]- 328.16150 174.6
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.