CID 5271201

Chembl166074

Structural Information

Molecular Formula
C20H29NO2
SMILES
CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)C(C)C
InChI
InChI=1S/C20H29NO2/c1-16(2)18-10-12-19(13-11-18)22-14-8-6-4-5-7-9-20-15-17(3)21-23-20/h10-13,15-16H,4-9,14H2,1-3H3
InChIKey
YPSLLFXDBGQZSG-UHFFFAOYSA-N
Compound name
3-methyl-5-[7-(4-propan-2-ylphenoxy)heptyl]-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

315.21982 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.22710 180.8
[M+Na]+ 338.20904 186.3
[M-H]- 314.21254 186.0
[M+NH4]+ 333.25364 194.6
[M+K]+ 354.18298 183.5
[M+H-H2O]+ 298.21708 172.1
[M+HCOO]- 360.21802 201.1
[M+CH3COO]- 374.23367 209.5
[M+Na-2H]- 336.19449 181.0
[M]+ 315.21927 186.8
[M]- 315.22037 186.8
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