CID 11544872

2-benzylsulfanyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-4-thione

Structural Information

Molecular Formula
C20H20N2S2
SMILES
CC1=CC(=CC(=C1)CN2C(=S)C=CN=C2SCC3=CC=CC=C3)C
InChI
InChI=1S/C20H20N2S2/c1-15-10-16(2)12-18(11-15)13-22-19(23)8-9-21-20(22)24-14-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3
InChIKey
MXRFVWDIDHIRJN-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.10678 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.11406 178.5
[M+Na]+ 375.09600 188.8
[M-H]- 351.09950 185.6
[M+NH4]+ 370.14060 190.2
[M+K]+ 391.06994 179.3
[M+H-H2O]+ 335.10404 169.3
[M+HCOO]- 397.10498 189.6
[M+CH3COO]- 411.12063 188.8
[M+Na-2H]- 373.08145 178.4
[M]+ 352.10623 181.7
[M]- 352.10733 181.7
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.