CID 135434170

Chembl2030609

Structural Information

Molecular Formula
C18H19N3OS
SMILES
C1CCC(CC1)C2=C(C(=O)NC(=N2)SCC3=CC=CC=C3)C#N
InChI
InChI=1S/C18H19N3OS/c19-11-15-16(14-9-5-2-6-10-14)20-18(21-17(15)22)23-12-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-10,12H2,(H,20,21,22)
InChIKey
VYDOVCWEEYERJF-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

325.12488 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.13216 178.6
[M+Na]+ 348.11410 187.3
[M-H]- 324.11760 182.1
[M+NH4]+ 343.15870 188.2
[M+K]+ 364.08804 178.7
[M+H-H2O]+ 308.12214 162.8
[M+HCOO]- 370.12308 187.1
[M+CH3COO]- 384.13873 186.0
[M+Na-2H]- 346.09955 178.5
[M]+ 325.12433 170.4
[M]- 325.12543 170.4
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

patents stripe