CID 3056830

3-ethyl-3-phenylvaleronitrile

Structural Information

Molecular Formula

C₁₃H₁₇N

SMILES

CCC(CC)(CC#N)C1=CC=CC=C1

InChI

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

InChIKey

XXODCUUAJYJHJC-UHFFFAOYSA-N

Compound name

3-ethyl-3-phenylpentanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 187.1361 Da
Monoisotopic Mass: 3.8
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]+	188.143376	147.0
[M+Na]+	210.125318	155.5
[M-H]-	186.128824	149.9
[M+NH4]+	205.169923	164.9
[M+K]+	226.099258	151.8
[M+H-H2O]+	170.133360	134.8
[M+HCOO]-	232.134301	165.3
[M+CH3COO]-	246.149951	197.0
[M+Na-2H]-	208.110766	153.0
[M]+	187.13555142	142.8
[M]-	187.13664858	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe