CID 5271188

Chembl349676

Structural Information

Molecular Formula
C18H23NO4
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCCCC2=CC(=NO2)C
InChI
InChI=1S/C18H23NO4/c1-3-21-18(20)15-8-10-16(11-9-15)22-12-6-4-5-7-17-13-14(2)19-23-17/h8-11,13H,3-7,12H2,1-2H3
InChIKey
SHDAAWSSCFPTDP-UHFFFAOYSA-N
Compound name
ethyl 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

317.16272 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.17000 176.3
[M+Na]+ 340.15194 182.7
[M-H]- 316.15544 182.0
[M+NH4]+ 335.19654 189.8
[M+K]+ 356.12588 181.0
[M+H-H2O]+ 300.15998 167.8
[M+HCOO]- 362.16092 197.9
[M+CH3COO]- 376.17657 206.2
[M+Na-2H]- 338.13739 177.8
[M]+ 317.16217 183.7
[M]- 317.16327 183.7
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