CID 597531

4-benzylphenylacetonitrile

Structural Information

Molecular Formula

C₁₅H₁₃N

SMILES

C1=CC=C(C=C1)CC2=CC=C(C=C2)CC#N

InChI

InChI=1S/C15H13N/c16-11-10-13-6-8-15(9-7-13)12-14-4-2-1-3-5-14/h1-9H,10,12H2

InChIKey

RNZDBGKQDKFAPR-UHFFFAOYSA-N

Compound name

2-(4-benzylphenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 207.1048 Da
Monoisotopic Mass: 3.5
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]+	208.112076	150.1
[M+Na]+	230.094018	160.0
[M-H]-	206.097524	155.3
[M+NH4]+	225.138623	166.9
[M+K]+	246.067958	153.5
[M+H-H2O]+	190.102060	136.6
[M+HCOO]-	252.103001	170.4
[M+CH3COO]-	266.118651	161.5
[M+Na-2H]-	228.079466	156.1
[M]+	207.10425142	144.7
[M]-	207.10534858	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe