CID 617263

O-isopentenylhalfordinol

Structural Information

Molecular Formula

C₁₉H₁₈N₂O₂

SMILES

CC(=CCOC1=CC=C(C=C1)C2=CN=C(O2)C3=CN=CC=C3)C

InChI

InChI=1S/C19H18N2O2/c1-14(2)9-11-22-17-7-5-15(6-8-17)18-13-21-19(23-18)16-4-3-10-20-12-16/h3-10,12-13H,11H2,1-2H3

InChIKey

CPMFTHYYYPZYOB-UHFFFAOYSA-N

Compound name

5-[4-(3-methylbut-2-enoxy)phenyl]-2-pyridin-3-yl-1,3-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 306.13684 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]+	307.144116	173.0
[M+Na]+	329.126058	180.6
[M-H]-	305.129564	180.8
[M+NH4]+	324.170663	185.1
[M+K]+	345.099998	176.6
[M+H-H2O]+	289.134100	163.0
[M+HCOO]-	351.135041	193.8
[M+CH3COO]-	365.150691	184.2
[M+Na-2H]-	327.111506	175.8
[M]+	306.13629142	175.6
[M]-	306.13738858	175.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.