CID 10083316

Bis(4-cyanobenzyl)amine hydrochloride

Structural Information

Molecular Formula

C₁₆H₁₃N₃

SMILES

C1=CC(=CC=C1CNCC2=CC=C(C=C2)C#N)C#N

InChI

InChI=1S/C16H13N3/c17-9-13-1-5-15(6-2-13)11-19-12-16-7-3-14(10-18)4-8-16/h1-8,19H,11-12H2

InChIKey

DDJWDGHTAANTCU-UHFFFAOYSA-N

Compound name

4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 247.11095 Da
Monoisotopic Mass: 2.2
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]+	248.118226	171.0
[M+Na]+	270.100168	180.6
[M-H]-	246.103674	175.1
[M+NH4]+	265.144773	181.7
[M+K]+	286.074108	173.9
[M+H-H2O]+	230.108210	154.6
[M+HCOO]-	292.109151	183.9
[M+CH3COO]-	306.124801	224.6
[M+Na-2H]-	268.085616	172.6
[M]+	247.11040142	162.1
[M]-	247.11149858	162.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe