CID 2732646

Maybridge3_005977

Structural Information

Molecular Formula

C₁₅H₁₃ClN₂

SMILES

CC1=C(C=C(C=C1)Cl)NC(C#N)C2=CC=CC=C2

InChI

InChI=1S/C15H13ClN2/c1-11-7-8-13(16)9-14(11)18-15(10-17)12-5-3-2-4-6-12/h2-9,15,18H,1H3

InChIKey

UCFRKNNIFNAUOS-UHFFFAOYSA-N

Compound name

2-(5-chloro-2-methylanilino)-2-phenylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 0
Patents: 256.07672 Da
Monoisotopic Mass: 4.4
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]+	257.083996	162.8
[M+Na]+	279.065938	173.2
[M-H]-	255.069444	168.0
[M+NH4]+	274.110543	178.4
[M+K]+	295.039878	165.6
[M+H-H2O]+	239.073980	149.8
[M+HCOO]-	301.074921	178.9
[M+CH3COO]-	315.090571	208.4
[M+Na-2H]-	277.051386	166.5
[M]+	256.07617142	158.5
[M]-	256.07726858	158.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.