CID 16076213

4-pyrimidinamine, n-[1-[4-(4-fluorophenoxy)phenyl]propyl]-2-methyl-5-bromo-6-propyl-

Structural Information

Molecular Formula
C23H25BrFN3O
SMILES
CCCC1=C(C(=NC(=N1)C)NC(CC)C2=CC=C(C=C2)OC3=CC=C(C=C3)F)Br
InChI
InChI=1S/C23H25BrFN3O/c1-4-6-21-22(24)23(27-15(3)26-21)28-20(5-2)16-7-11-18(12-8-16)29-19-13-9-17(25)10-14-19/h7-14,20H,4-6H2,1-3H3,(H,26,27,28)
InChIKey
IACWSFJSWCNCII-UHFFFAOYSA-N
Compound name
5-bromo-N-[1-[4-(4-fluorophenoxy)phenyl]propyl]-2-methyl-6-propylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

457.1165 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.12378 204.3
[M+Na]+ 480.10572 213.5
[M-H]- 456.10922 212.0
[M+NH4]+ 475.15032 214.0
[M+K]+ 496.07966 199.5
[M+H-H2O]+ 440.11376 198.5
[M+HCOO]- 502.11470 220.7
[M+CH3COO]- 516.13035 232.9
[M+Na-2H]- 478.09117 205.8
[M]+ 457.11595 224.0
[M]- 457.11705 224.0
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.