CID 15954780

5-[5-[4-(3-chloro-2-furyl)-2,6-dimethyl-phenoxy]pentyl]-3-methyl-isoxazole

Structural Information

Molecular Formula
C21H24ClNO3
SMILES
CC1=CC(=CC(=C1OCCCCCC2=CC(=NO2)C)C)C3=C(C=CO3)Cl
InChI
InChI=1S/C21H24ClNO3/c1-14-11-17(21-19(22)8-10-25-21)12-15(2)20(14)24-9-6-4-5-7-18-13-16(3)23-26-18/h8,10-13H,4-7,9H2,1-3H3
InChIKey
YJRQYFZSWNXWEY-UHFFFAOYSA-N
Compound name
5-[5-[4-(3-chlorofuran-2-yl)-2,6-dimethylphenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.14447 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.15175 191.5
[M+Na]+ 396.13369 202.4
[M-H]- 372.13719 202.3
[M+NH4]+ 391.17829 204.9
[M+K]+ 412.10763 198.4
[M+H-H2O]+ 356.14173 184.2
[M+HCOO]- 418.14267 210.4
[M+CH3COO]- 432.15832 216.6
[M+Na-2H]- 394.11914 190.6
[M]+ 373.14392 203.4
[M]- 373.14502 203.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.