CID 97763

6277-02-7

Structural Information

Molecular Formula

C₁₁H₁₁NO

SMILES

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

InChI

InChI=1S/C11H11NO/c1-2-11(13)10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3

InChIKey

CDTCQMCSOFAGDD-UHFFFAOYSA-N

Compound name

3-oxo-2-phenylpentanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 173.08406 Da
Monoisotopic Mass: 2.0
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]+	174.091336	140.5
[M+Na]+	196.073278	149.2
[M-H]-	172.076784	143.5
[M+NH4]+	191.117883	158.5
[M+K]+	212.047218	146.2
[M+H-H2O]+	156.081320	128.1
[M+HCOO]-	218.082261	159.4
[M+CH3COO]-	232.097911	193.7
[M+Na-2H]-	194.058726	144.7
[M]+	173.08351142	135.5
[M]-	173.08460858	135.5

Literature stripe

literature stripe

Patent stripe

patents stripe