CID 164355

Benzenepropanenitrile, 4-ethyl-alpha,alpha-dimethyl-

Structural Information

Molecular Formula

C₁₃H₁₇N

SMILES

CCC1=CC=C(C=C1)CC(C)(C)C#N

InChI

InChI=1S/C13H17N/c1-4-11-5-7-12(8-6-11)9-13(2,3)10-14/h5-8H,4,9H2,1-3H3

InChIKey

NWMCCMGWYCKNJR-UHFFFAOYSA-N

Compound name

3-(4-ethylphenyl)-2,2-dimethylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 420
Patents: 187.1361 Da
Monoisotopic Mass: 3.6
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	146.3
[M+Na]+	210.12532	155.7
[M-H]-	186.12882	149.6
[M+NH4]+	205.16992	164.5
[M+K]+	226.09926	152.1
[M+H-H2O]+	170.13336	134.4
[M+HCOO]-	232.13430	164.7
[M+CH3COO]-	246.14995	198.0
[M+Na-2H]-	208.11077	151.7
[M]+	187.13555	142.4
[M]-	187.13665	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe