CID 5271210

Schembl11031011

Structural Information

Molecular Formula

C₁₇H₂₀N₂O₂

SMILES

CC1=NOC(=C1)CCCCCCOC2=CC=C(C=C2)C#N

InChI

InChI=1S/C17H20N2O2/c1-14-12-17(21-19-14)6-4-2-3-5-11-20-16-9-7-15(13-18)8-10-16/h7-10,12H,2-6,11H2,1H3

InChIKey

XXDJWLMHTCPEMH-UHFFFAOYSA-N

Compound name

4-[6-(3-methyl-1,2-oxazol-5-yl)hexoxy]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 284.15247 Da
Monoisotopic Mass: 4.1
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]+	285.15975	164.2
[M+Na]+	307.14169	173.5
[M-H]-	283.14519	168.1
[M+NH4]+	302.18629	177.4
[M+K]+	323.11563	169.2
[M+H-H2O]+	267.14973	149.0
[M+HCOO]-	329.15067	182.8
[M+CH3COO]-	343.16632	211.1
[M+Na-2H]-	305.12714	167.2
[M]+	284.15192	163.9
[M]-	284.15302	163.9

Literature stripe

literature stripe

Patent stripe

patents stripe