CID 5271211

Schembl9436179

Structural Information

Molecular Formula

C₁₆H₁₈N₂O₂

SMILES

CC1=NOC(=C1)CCCCCOC2=CC=C(C=C2)C#N

InChI

InChI=1S/C16H18N2O2/c1-13-11-16(20-18-13)5-3-2-4-10-19-15-8-6-14(12-17)7-9-15/h6-9,11H,2-5,10H2,1H3

InChIKey

SZJDDMLYIVZKFI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 270.13684 Da
Monoisotopic Mass: 3.5
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]+	271.14412	160.2
[M+Na]+	293.12606	169.9
[M-H]-	269.12956	164.3
[M+NH4]+	288.17066	174.0
[M+K]+	309.10000	165.9
[M+H-H2O]+	253.13410	145.2
[M+HCOO]-	315.13504	179.2
[M+CH3COO]-	329.15069	208.5
[M+Na-2H]-	291.11151	163.7
[M]+	270.13629	159.6
[M]-	270.13739	159.6

Literature stripe

literature stripe

Patent stripe

patents stripe