CID 5271189

Chembl162382

Structural Information

Molecular Formula
C19H25NO4
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCCCCC2=CC(=NO2)C
InChI
InChI=1S/C19H25NO4/c1-3-22-19(21)16-9-11-17(12-10-16)23-13-7-5-4-6-8-18-14-15(2)20-24-18/h9-12,14H,3-8,13H2,1-2H3
InChIKey
MRFQWCYIYASTMS-UHFFFAOYSA-N
Compound name
ethyl 4-[6-(3-methyl-1,2-oxazol-5-yl)hexoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

331.17834 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.18562 180.9
[M+Na]+ 354.16756 186.9
[M-H]- 330.17106 186.4
[M+NH4]+ 349.21216 193.9
[M+K]+ 370.14150 185.0
[M+H-H2O]+ 314.17560 172.2
[M+HCOO]- 376.17654 202.2
[M+CH3COO]- 390.19219 209.2
[M+Na-2H]- 352.15301 181.9
[M]+ 331.17779 188.7
[M]- 331.17889 188.7
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.