CID 5271184

91944-93-3

Structural Information

Molecular Formula
C18H24ClNO3
SMILES
CC1=NOC(=C1)CCCCCCCOC2=C(C=C(C=C2)OC)Cl
InChI
InChI=1S/C18H24ClNO3/c1-14-12-16(23-20-14)8-6-4-3-5-7-11-22-18-10-9-15(21-2)13-17(18)19/h9-10,12-13H,3-8,11H2,1-2H3
InChIKey
CBDIJKFIVWMZGE-UHFFFAOYSA-N
Compound name
5-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

337.14447 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.15175 180.9
[M+Na]+ 360.13369 189.1
[M-H]- 336.13719 186.5
[M+NH4]+ 355.17829 195.0
[M+K]+ 376.10763 185.1
[M+H-H2O]+ 320.14173 173.0
[M+HCOO]- 382.14267 198.4
[M+CH3COO]- 396.15832 209.5
[M+Na-2H]- 358.11914 182.3
[M]+ 337.14392 190.7
[M]- 337.14502 190.7
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

patents stripe