CID 15954768

Schembl9436145

Structural Information

Molecular Formula

C₂₂H₂₈N₂O₂

SMILES

CC1=CC(=CC(=C1OCCCCCC2=CC(=NO2)C)C)C3=CC=CN3C

InChI

InChI=1S/C22H28N2O2/c1-16-13-19(21-10-8-11-24(21)4)14-17(2)22(16)25-12-7-5-6-9-20-15-18(3)23-26-20/h8,10-11,13-15H,5-7,9,12H2,1-4H3

InChIKey

PMFAFPRRCLRVOG-UHFFFAOYSA-N

Compound name

5-[5-[2,6-dimethyl-4-(1-methylpyrrol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 352.2151 Da
Monoisotopic Mass: 4.9
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]+	353.222376	186.9
[M+Na]+	375.204318	196.7
[M-H]-	351.207824	195.9
[M+NH4]+	370.248923	200.3
[M+K]+	391.178258	192.4
[M+H-H2O]+	335.212360	178.0
[M+HCOO]-	397.213301	209.8
[M+CH3COO]-	411.228951	216.4
[M+Na-2H]-	373.189766	185.5
[M]+	352.21455142	195.6
[M]-	352.21564858	195.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe