CID 5271208

Schembl9666814

Structural Information

Molecular Formula

C₁₈H₂₂N₂O₂

SMILES

CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)C#N

InChI

InChI=1S/C18H22N2O2/c1-15-13-18(22-20-15)7-5-3-2-4-6-12-21-17-10-8-16(14-19)9-11-17/h8-11,13H,2-7,12H2,1H3

InChIKey

XXAOMPHWMCCPIS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 298.16812 Da
Monoisotopic Mass: 4.6
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]+	299.17540	168.2
[M+Na]+	321.15734	177.1
[M-H]-	297.16084	171.9
[M+NH4]+	316.20194	180.9
[M+K]+	337.13128	172.6
[M+H-H2O]+	281.16538	152.7
[M+HCOO]-	343.16632	186.5
[M+CH3COO]-	357.18197	213.8
[M+Na-2H]-	319.14279	170.7
[M]+	298.16757	168.2
[M]-	298.16867	168.2

Literature stripe

literature stripe

Patent stripe

patents stripe