CID 16076211

Chembl241486

Structural Information

Molecular Formula
C21H21BrFN3O
SMILES
CCC1=C(C(=NC=N1)NC(CC)C2=CC=C(C=C2)OC3=CC=C(C=C3)F)Br
InChI
InChI=1S/C21H21BrFN3O/c1-3-18(26-21-20(22)19(4-2)24-13-25-21)14-5-9-16(10-6-14)27-17-11-7-15(23)8-12-17/h5-13,18H,3-4H2,1-2H3,(H,24,25,26)
InChIKey
KBDGYVHAVXZGBP-UHFFFAOYSA-N
Compound name
5-bromo-6-ethyl-N-[1-[4-(4-fluorophenoxy)phenyl]propyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

429.0852 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.09248 195.0
[M+Na]+ 452.07442 204.4
[M-H]- 428.07792 202.8
[M+NH4]+ 447.11902 205.6
[M+K]+ 468.04836 190.6
[M+H-H2O]+ 412.08246 189.6
[M+HCOO]- 474.08340 212.1
[M+CH3COO]- 488.09905 226.3
[M+Na-2H]- 450.05987 198.3
[M]+ 429.08465 213.8
[M]- 429.08575 213.8
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.