CID 470492

Chembl124687

Structural Information

Molecular Formula
C17H20ClN3S
SMILES
C1CCC(CC1)NC2=CC(=NC(=N2)SCC3=CC=CC=C3)Cl
InChI
InChI=1S/C17H20ClN3S/c18-15-11-16(19-14-9-5-2-6-10-14)21-17(20-15)22-12-13-7-3-1-4-8-13/h1,3-4,7-8,11,14H,2,5-6,9-10,12H2,(H,19,20,21)
InChIKey
NCFCXRQYFTUESV-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-6-chloro-N-cyclohexylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

333.10666 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.113936 174.1
[M+Na]+ 356.095878 179.9
[M-H]- 332.099384 179.8
[M+NH4]+ 351.140483 185.8
[M+K]+ 372.069818 172.3
[M+H-H2O]+ 316.103920 164.5
[M+HCOO]- 378.104861 183.4
[M+CH3COO]- 392.120511 183.1
[M+Na-2H]- 354.081326 176.2
[M]+ 333.10611142 172.8
[M]- 333.10720858 172.8
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.