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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.