CID 5271198

Chembl350433

Structural Information

Molecular Formula

C₂₀H₂₇NO₃

SMILES

CCC(=O)C1=CC=C(C=C1)OCCCCCCCC2=CC(=NO2)C

InChI

InChI=1S/C20H27NO3/c1-3-20(22)17-10-12-18(13-11-17)23-14-8-6-4-5-7-9-19-15-16(2)21-24-19/h10-13,15H,3-9,14H2,1-2H3

InChIKey

RXUIQPRRPHMIPI-UHFFFAOYSA-N

Compound name

1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 329.1991 Da
Monoisotopic Mass: 5.0
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]+	330.20638	182.6
[M+Na]+	352.18832	188.2
[M-H]-	328.19182	187.8
[M+NH4]+	347.23292	195.6
[M+K]+	368.16226	185.4
[M+H-H2O]+	312.19636	173.8
[M+HCOO]-	374.19730	203.3
[M+CH3COO]-	388.21295	210.8
[M+Na-2H]-	350.17377	182.9
[M]+	329.19855	189.3
[M]-	329.19965	189.3

Literature stripe

literature stripe

Patent stripe

patents stripe