CID 5271179

Chembl165856

Structural Information

Molecular Formula
C20H28BrNO3
SMILES
CCC1=C(C(=NO1)CC)CCCCCCOC2=C(C=C(C=C2)OC)Br
InChI
InChI=1S/C20H28BrNO3/c1-4-18-16(19(5-2)25-22-18)10-8-6-7-9-13-24-20-12-11-15(23-3)14-17(20)21/h11-12,14H,4-10,13H2,1-3H3
InChIKey
RHMHWPUAMDLLID-UHFFFAOYSA-N
Compound name
4-[6-(2-bromo-4-methoxyphenoxy)hexyl]-3,5-diethyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.12527 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.13255 194.3
[M+Na]+ 432.11449 204.5
[M-H]- 408.11799 202.4
[M+NH4]+ 427.15909 208.8
[M+K]+ 448.08843 193.5
[M+H-H2O]+ 392.12253 191.9
[M+HCOO]- 454.12347 213.2
[M+CH3COO]- 468.13912 220.7
[M+Na-2H]- 430.09994 195.3
[M]+ 409.12472 221.1
[M]- 409.12582 221.1
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.