CID 5156743

36770-81-7

Structural Information

Molecular Formula

C₁₅H₁₁Cl₂N

SMILES

C1=CC(=CC=C1CC(C#N)C2=CC=C(C=C2)Cl)Cl

InChI

InChI=1S/C15H11Cl2N/c16-14-5-1-11(2-6-14)9-13(10-18)12-3-7-15(17)8-4-12/h1-8,13H,9H2

InChIKey

MUIYVHDFAMWHHP-UHFFFAOYSA-N

Compound name

2,3-bis(4-chlorophenyl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 275.02686 Da
Monoisotopic Mass: 4.8
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]+	276.03414	162.7
[M+Na]+	298.01608	174.6
[M-H]-	274.01958	167.4
[M+NH4]+	293.06068	178.5
[M+K]+	313.99002	165.4
[M+H-H2O]+	258.02412	150.8
[M+HCOO]-	320.02506	173.5
[M+CH3COO]-	334.04071	173.3
[M+Na-2H]-	296.00153	165.7
[M]+	275.02631	160.4
[M]-	275.02741	160.4

Literature stripe

literature stripe

Patent stripe

patents stripe