CID 55717

5-(7-(4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole

Structural Information

Molecular Formula
C20H26N2O3
SMILES
CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)C3=NCCO3
InChI
InChI=1S/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3
InChIKey
FKLJPTJMIBLJAV-UHFFFAOYSA-N
Compound name
5-[7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

61
References

28468
Patents

342.19434 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.20162 182.5
[M+Na]+ 365.18356 188.3
[M-H]- 341.18706 190.3
[M+NH4]+ 360.22816 193.7
[M+K]+ 381.15750 186.5
[M+H-H2O]+ 325.19160 173.3
[M+HCOO]- 387.19254 202.4
[M+CH3COO]- 401.20819 209.8
[M+Na-2H]- 363.16901 182.8
[M]+ 342.19379 188.3
[M]- 342.19489 188.3
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