CID 156605

75490-39-0

Structural Information

Molecular Formula

C₁₃H₁₇N

SMILES

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

InChI

InChI=1S/C13H17N/c1-11(9-13(2,3)10-14)12-7-5-4-6-8-12/h4-8,11H,9H2,1-3H3

InChIKey

GWCCFAFCQHECBM-UHFFFAOYSA-N

Compound name

2,2-dimethyl-4-phenylpentanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 333
Patents: 187.1361 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]+	188.14338	145.9
[M+Na]+	210.12532	157.5
[M+NH4]+	205.16992	151.2
[M+K]+	226.09926	147.9
[M-H]-	186.12882	140.8
[M+Na-2H]-	208.11077	150.2
[M]+	187.13555	145.4
[M]-	187.13665	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe