CID 3015743

35173-29-6

Structural Information

Molecular Formula

C₁₅H₁₂ClNO

SMILES

C1=CC=C(C=C1)C(CC#N)(C2=CC=CC=C2Cl)O

InChI

InChI=1S/C15H12ClNO/c16-14-9-5-4-8-13(14)15(18,10-11-17)12-6-2-1-3-7-12/h1-9,18H,10H2

InChIKey

MGXGWVQXYJJOQW-UHFFFAOYSA-N

Compound name

3-(2-chlorophenyl)-3-hydroxy-3-phenylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 257.06073 Da
Monoisotopic Mass: 2.9
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]+	258.06801	159.3
[M+Na]+	280.04995	173.6
[M+NH4]+	275.09455	164.9
[M+K]+	296.02389	162.4
[M-H]-	256.05345	156.0
[M+Na-2H]-	278.03540	166.0
[M]+	257.06018	160.1
[M]-	257.06128	160.1

Literature stripe

literature stripe

Patent stripe

patents stripe