CID 16076201

Chembl397111

Structural Information

Molecular Formula
C18H22ClN3
SMILES
CCC1=C(C(=NC=N1)NC(C)C2=CC3=C(CCCC3)C=C2)Cl
InChI
InChI=1S/C18H22ClN3/c1-3-16-17(19)18(21-11-20-16)22-12(2)14-9-8-13-6-4-5-7-15(13)10-14/h8-12H,3-7H2,1-2H3,(H,20,21,22)
InChIKey
FXHWVGRVVIRONF-UHFFFAOYSA-N
Compound name
5-chloro-6-ethyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.15024 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15752 175.4
[M+Na]+ 338.13946 182.0
[M-H]- 314.14296 179.1
[M+NH4]+ 333.18406 188.7
[M+K]+ 354.11340 175.2
[M+H-H2O]+ 298.14750 165.9
[M+HCOO]- 360.14844 187.9
[M+CH3COO]- 374.16409 184.8
[M+Na-2H]- 336.12491 179.1
[M]+ 315.14969 174.7
[M]- 315.15079 174.7
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.