CID 5271214

Schembl11034112

Structural Information

Molecular Formula

C₁₉H₂₄N₂O₂

SMILES

CC1=NOC(=C1)CCCCCCCCOC2=CC=C(C=C2)C#N

InChI

InChI=1S/C19H24N2O2/c1-16-14-19(23-21-16)8-6-4-2-3-5-7-13-22-18-11-9-17(15-20)10-12-18/h9-12,14H,2-8,13H2,1H3

InChIKey

SKXZIVDCHUQMBO-UHFFFAOYSA-N

Compound name

4-[8-(3-methyl-1,2-oxazol-5-yl)octoxy]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 312.18378 Da
Monoisotopic Mass: 5.1
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]+	313.19106	172.1
[M+Na]+	335.17300	180.6
[M-H]-	311.17650	175.7
[M+NH4]+	330.21760	184.3
[M+K]+	351.14694	175.9
[M+H-H2O]+	295.18104	156.5
[M+HCOO]-	357.18198	190.1
[M+CH3COO]-	371.19763	216.5
[M+Na-2H]-	333.15845	174.2
[M]+	312.18323	172.4
[M]-	312.18433	172.4

Literature stripe

literature stripe

Patent stripe

patents stripe