CID 16076212

Chembl395461

Structural Information

Molecular Formula
C22H23BrFN3O
SMILES
CCCC1=C(C(=NC=N1)NC(CC)C2=CC=C(C=C2)OC3=CC=C(C=C3)F)Br
InChI
InChI=1S/C22H23BrFN3O/c1-3-5-20-21(23)22(26-14-25-20)27-19(4-2)15-6-10-17(11-7-15)28-18-12-8-16(24)9-13-18/h6-14,19H,3-5H2,1-2H3,(H,25,26,27)
InChIKey
SNPAOHQPLNUMPU-UHFFFAOYSA-N
Compound name
5-bromo-N-[1-[4-(4-fluorophenoxy)phenyl]propyl]-6-propylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.10086 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.10814 199.4
[M+Na]+ 466.09008 208.3
[M-H]- 442.09358 207.0
[M+NH4]+ 461.13468 209.5
[M+K]+ 482.06402 194.4
[M+H-H2O]+ 426.09812 193.8
[M+HCOO]- 488.09906 216.2
[M+CH3COO]- 502.11471 229.0
[M+Na-2H]- 464.07553 202.2
[M]+ 443.10031 218.5
[M]- 443.10141 218.5
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.