CID 16076840

Chembl396142

Structural Information

Molecular Formula
C17H22ClN3
SMILES
CCC1=C(C(=NC=N1)NCC2=CC=C(C=C2)C(C)(C)C)Cl
InChI
InChI=1S/C17H22ClN3/c1-5-14-15(18)16(21-11-20-14)19-10-12-6-8-13(9-7-12)17(2,3)4/h6-9,11H,5,10H2,1-4H3,(H,19,20,21)
InChIKey
DAGKAWCRXWLTQS-UHFFFAOYSA-N
Compound name
N-[(4-tert-butylphenyl)methyl]-5-chloro-6-ethylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.15024 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.15752 174.6
[M+Na]+ 326.13946 183.1
[M-H]- 302.14296 178.5
[M+NH4]+ 321.18406 188.1
[M+K]+ 342.11340 176.7
[M+H-H2O]+ 286.14750 165.9
[M+HCOO]- 348.14844 190.0
[M+CH3COO]- 362.16409 208.0
[M+Na-2H]- 324.12491 179.4
[M]+ 303.14969 177.7
[M]- 303.15079 177.7
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.