CID 5273095

Chembl418380

Structural Information

Molecular Formula

C₂₁H₂₅NO₃

SMILES

CC1=CC(=CC(=C1OCCCCCC2=CC(=NO2)C)C)C3=CC=CO3

InChI

InChI=1S/C21H25NO3/c1-15-12-18(20-9-7-11-23-20)13-16(2)21(15)24-10-6-4-5-8-19-14-17(3)22-25-19/h7,9,11-14H,4-6,8,10H2,1-3H3

InChIKey

WEYYFURNQSORFT-UHFFFAOYSA-N

Compound name

5-[5-[4-(furan-2-yl)-2,6-dimethylphenoxy]pentyl]-3-methyl-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 339.18344 Da
Monoisotopic Mass: 5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	340.190716	182.1
[M+Na]+	362.172658	191.5
[M-H]-	338.176164	192.8
[M+NH4]+	357.217263	195.7
[M+K]+	378.146598	189.2
[M+H-H2O]+	322.180700	174.5
[M+HCOO]-	384.181641	205.8
[M+CH3COO]-	398.197291	211.9
[M+Na-2H]-	360.158106	182.7
[M]+	339.18289142	191.6
[M]-	339.18398858	191.6

Literature stripe

literature stripe

Patent stripe

patents stripe