CID 465884

Chembl32443

Structural Information

Molecular Formula
C23H32N2S2
SMILES
CCC(C)SC1=NC(=NC(=C1C)CC2=CC=CC(=C2)C)SC3CCCCC3
InChI
InChI=1S/C23H32N2S2/c1-5-17(3)26-22-18(4)21(15-19-11-9-10-16(2)14-19)24-23(25-22)27-20-12-7-6-8-13-20/h9-11,14,17,20H,5-8,12-13,15H2,1-4H3
InChIKey
QPVNNWGBWUHJLN-UHFFFAOYSA-N
Compound name
4-butan-2-ylsulfanyl-2-cyclohexylsulfanyl-5-methyl-6-[(3-methylphenyl)methyl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.20068 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.20796 192.3
[M+Na]+ 423.18990 197.3
[M-H]- 399.19340 197.5
[M+NH4]+ 418.23450 201.7
[M+K]+ 439.16384 189.3
[M+H-H2O]+ 383.19794 182.7
[M+HCOO]- 445.19888 197.0
[M+CH3COO]- 459.21453 199.6
[M+Na-2H]- 421.17535 187.6
[M]+ 400.20013 192.7
[M]- 400.20123 192.7
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.