CID 5271187

Chembl163303

Structural Information

Molecular Formula
C17H21NO4
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCCC2=CC(=NO2)C
InChI
InChI=1S/C17H21NO4/c1-3-20-17(19)14-7-9-15(10-8-14)21-11-5-4-6-16-12-13(2)18-22-16/h7-10,12H,3-6,11H2,1-2H3
InChIKey
XPGJIGYULBSLTH-UHFFFAOYSA-N
Compound name
ethyl 4-[4-(3-methyl-1,2-oxazol-5-yl)butoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

303.14706 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.15434 171.6
[M+Na]+ 326.13628 178.5
[M-H]- 302.13978 177.5
[M+NH4]+ 321.18088 185.7
[M+K]+ 342.11022 177.0
[M+H-H2O]+ 286.14432 163.3
[M+HCOO]- 348.14526 193.6
[M+CH3COO]- 362.16091 203.3
[M+Na-2H]- 324.12173 173.7
[M]+ 303.14651 178.7
[M]- 303.14761 178.7
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.