CID 3039773

51234-25-4

Structural Information

Molecular Formula

C₁₆H₁₂N₂O

SMILES

CC(C#N)C1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3

InChI

InChI=1S/C16H12N2O/c1-11(10-17)13-7-8-15-14(9-13)18-16(19-15)12-5-3-2-4-6-12/h2-9,11H,1H3

InChIKey

YFOCIWCOHSRRKX-UHFFFAOYSA-N

Compound name

2-(2-phenyl-1,3-benzoxazol-5-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 248.09496 Da
Monoisotopic Mass: 3.7
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]+	249.10224	159.6
[M+Na]+	271.08418	171.8
[M-H]-	247.08768	164.9
[M+NH4]+	266.12878	174.9
[M+K]+	287.05812	165.3
[M+H-H2O]+	231.09222	144.9
[M+HCOO]-	293.09316	178.3
[M+CH3COO]-	307.10881	170.9
[M+Na-2H]-	269.06963	164.6
[M]+	248.09441	157.1
[M]-	248.09551	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe