CID 5273097

5-[5-[2-ethyl-4-(3-furyl)-6-methyl-phenoxy]pentyl]-3-methyl-isoxazole

Structural Information

Molecular Formula
C22H27NO3
SMILES
CCC1=C(C(=CC(=C1)C2=COC=C2)C)OCCCCCC3=CC(=NO3)C
InChI
InChI=1S/C22H27NO3/c1-4-18-14-20(19-9-11-24-15-19)12-16(2)22(18)25-10-7-5-6-8-21-13-17(3)23-26-21/h9,11-15H,4-8,10H2,1-3H3
InChIKey
AXNJLPQOGLQNMA-UHFFFAOYSA-N
Compound name
5-[5-[2-ethyl-4-(furan-3-yl)-6-methylphenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.1991 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.20638 186.8
[M+Na]+ 376.18832 195.7
[M-H]- 352.19182 197.3
[M+NH4]+ 371.23292 199.8
[M+K]+ 392.16226 193.2
[M+H-H2O]+ 336.19636 179.0
[M+HCOO]- 398.19730 210.2
[M+CH3COO]- 412.21295 214.8
[M+Na-2H]- 374.17377 186.8
[M]+ 353.19855 196.6
[M]- 353.19965 196.6
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.