CID 16076841

Chembl240206

Structural Information

Molecular Formula
C18H24ClN3
SMILES
CCC1=C(C(=NC=N1)NC(C)C2=CC=C(C=C2)C(C)(C)C)Cl
InChI
InChI=1S/C18H24ClN3/c1-6-15-16(19)17(21-11-20-15)22-12(2)13-7-9-14(10-8-13)18(3,4)5/h7-12H,6H2,1-5H3,(H,20,21,22)
InChIKey
BBZVDLCYLNFAMW-UHFFFAOYSA-N
Compound name
N-[1-(4-tert-butylphenyl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.16586 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.17314 178.3
[M+Na]+ 340.15508 186.1
[M-H]- 316.15858 182.2
[M+NH4]+ 335.19968 191.2
[M+K]+ 356.12902 180.0
[M+H-H2O]+ 300.16312 169.7
[M+HCOO]- 362.16406 192.4
[M+CH3COO]- 376.17971 211.8
[M+Na-2H]- 338.14053 181.6
[M]+ 317.16531 181.2
[M]- 317.16641 181.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.