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]+ 334.11394 174.1
[M+Na]+ 356.09588 179.9
[M-H]- 332.09938 179.8
[M+NH4]+ 351.14048 185.8
[M+K]+ 372.06982 172.3
[M+H-H2O]+ 316.10392 164.5
[M+HCOO]- 378.10486 183.4
[M+CH3COO]- 392.12051 183.1
[M+Na-2H]- 354.08133 176.2
[M]+ 333.10611 172.8
[M]- 333.10721 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.