CID 5271178

Chembl162715

Structural Information

Molecular Formula
C21H31NO4
SMILES
CCC1=C(C(=NO1)CC)CCCCCCOC2=C(C=CC=C2OC)OC
InChI
InChI=1S/C21H31NO4/c1-5-17-16(18(6-2)26-22-17)12-9-7-8-10-15-25-21-19(23-3)13-11-14-20(21)24-4/h11,13-14H,5-10,12,15H2,1-4H3
InChIKey
NBABQMHICVSGHZ-UHFFFAOYSA-N
Compound name
4-[6-(2,6-dimethoxyphenoxy)hexyl]-3,5-diethyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.2253 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.23258 190.2
[M+Na]+ 384.21452 197.1
[M-H]- 360.21802 196.0
[M+NH4]+ 379.25912 202.6
[M+K]+ 400.18846 194.8
[M+H-H2O]+ 344.22256 181.4
[M+HCOO]- 406.22350 211.5
[M+CH3COO]- 420.23915 218.1
[M+Na-2H]- 382.19997 190.0
[M]+ 361.22475 200.9
[M]- 361.22585 200.9
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.