CID 4414244

4578-80-7

Structural Information

Molecular Formula

C₁₄H₁₀ClN

SMILES

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

InChI

InChI=1S/C14H10ClN/c15-13-8-6-12(7-9-13)14(10-16)11-4-2-1-3-5-11/h1-9,14H

InChIKey

OZTNTRFNRLHMKC-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-2-phenylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 227.05017 Da
Monoisotopic Mass: 3.9
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]+	228.05745	153.5
[M+Na]+	250.03939	164.4
[M-H]-	226.04289	158.7
[M+NH4]+	245.08399	170.3
[M+K]+	266.01333	156.7
[M+H-H2O]+	210.04743	140.8
[M+HCOO]-	272.04837	169.1
[M+CH3COO]-	286.06402	164.8
[M+Na-2H]-	248.02484	158.3
[M]+	227.04962	149.2
[M]-	227.05072	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe