CID 465885

Chembl34897

Structural Information

Molecular Formula
C19H23ClN2S
SMILES
CC1=CC(=CC=C1)CC2=C(C(=NC(=N2)SC3CCCCC3)Cl)C
InChI
InChI=1S/C19H23ClN2S/c1-13-7-6-8-15(11-13)12-17-14(2)18(20)22-19(21-17)23-16-9-4-3-5-10-16/h6-8,11,16H,3-5,9-10,12H2,1-2H3
InChIKey
JXOOXNPQNVINKB-UHFFFAOYSA-N
Compound name
4-chloro-2-cyclohexylsulfanyl-5-methyl-6-[(3-methylphenyl)methyl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.12704 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.13432 180.4
[M+Na]+ 369.11626 187.9
[M-H]- 345.11976 186.6
[M+NH4]+ 364.16086 192.5
[M+K]+ 385.09020 180.1
[M+H-H2O]+ 329.12430 170.9
[M+HCOO]- 391.12524 187.9
[M+CH3COO]- 405.14089 189.7
[M+Na-2H]- 367.10171 179.1
[M]+ 346.12649 181.1
[M]- 346.12759 181.1
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.