CID 5271195

Chembl163495

Structural Information

Molecular Formula
C21H29NO4
SMILES
CCCOC(=O)C1=CC=C(C=C1)OCCCCCCCC2=CC(=NO2)C
InChI
InChI=1S/C21H29NO4/c1-3-14-25-21(23)18-10-12-19(13-11-18)24-15-8-6-4-5-7-9-20-16-17(2)22-26-20/h10-13,16H,3-9,14-15H2,1-2H3
InChIKey
YUOWDQFOWVLTBI-UHFFFAOYSA-N
Compound name
propyl 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

359.20966 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.21694 190.2
[M+Na]+ 382.19888 195.3
[M-H]- 358.20238 195.3
[M+NH4]+ 377.24348 201.9
[M+K]+ 398.17282 192.9
[M+H-H2O]+ 342.20692 181.0
[M+HCOO]- 404.20786 210.7
[M+CH3COO]- 418.22351 215.1
[M+Na-2H]- 380.18433 190.1
[M]+ 359.20911 198.6
[M]- 359.21021 198.6
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