CID 135422992

Chembl35655

Structural Information

Molecular Formula
C18H24N2OS2
SMILES
CC1=CC(=CC(=C1)CC2=C(C(=O)NC(=N2)SCSC)C(C)C)C
InChI
InChI=1S/C18H24N2OS2/c1-11(2)16-15(9-14-7-12(3)6-13(4)8-14)19-18(20-17(16)21)23-10-22-5/h6-8,11H,9-10H2,1-5H3,(H,19,20,21)
InChIKey
LLRHMUNEFHEADF-UHFFFAOYSA-N
Compound name
4-[(3,5-dimethylphenyl)methyl]-2-(methylsulfanylmethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

348.133 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.14028 176.8
[M+Na]+ 371.12222 185.8
[M-H]- 347.12572 179.6
[M+NH4]+ 366.16682 188.4
[M+K]+ 387.09616 177.6
[M+H-H2O]+ 331.13026 168.9
[M+HCOO]- 393.13120 184.4
[M+CH3COO]- 407.14685 212.5
[M+Na-2H]- 369.10767 173.3
[M]+ 348.13245 181.4
[M]- 348.13355 181.4
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