CID 40075

51632-29-2

Structural Information

Molecular Formula

C₁₄H₁₁NO

SMILES

C1=CC=C(C=C1)OC2=CC=CC(=C2)CC#N

InChI

InChI=1S/C14H11NO/c15-10-9-12-5-4-8-14(11-12)16-13-6-2-1-3-7-13/h1-8,11H,9H2

InChIKey

DKGMALJGFUHPGB-UHFFFAOYSA-N

Compound name

2-(3-phenoxyphenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 2430
Patents: 209.08406 Da
Monoisotopic Mass: 3.0
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]+	210.09134	148.8
[M+Na]+	232.07328	159.0
[M-H]-	208.07678	154.2
[M+NH4]+	227.11788	165.5
[M+K]+	248.04722	153.4
[M+H-H2O]+	192.08132	135.2
[M+HCOO]-	254.08226	169.6
[M+CH3COO]-	268.09791	198.1
[M+Na-2H]-	230.05873	155.3
[M]+	209.08351	144.4
[M]-	209.08461	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe