CID 3018483

2-ethyl-2-phenylglutaronitrile

Structural Information

Molecular Formula

C₁₃H₁₄N₂

SMILES

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

InChI

InChI=1S/C13H14N2/c1-2-13(11-15,9-6-10-14)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9H2,1H3

InChIKey

OHMBZNYGSLYGJU-UHFFFAOYSA-N

Compound name

2-ethyl-2-phenylpentanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 198.11569 Da
Monoisotopic Mass: 2.4
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]+	199.122966	161.2
[M+Na]+	221.104908	170.1
[M-H]-	197.108414	164.4
[M+NH4]+	216.149513	173.8
[M+K]+	237.078848	165.9
[M+H-H2O]+	181.112950	146.1
[M+HCOO]-	243.113891	172.6
[M+CH3COO]-	257.129541	217.4
[M+Na-2H]-	219.090356	163.9
[M]+	198.11514142	153.4
[M]-	198.11623858	153.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe