CID 14221900

85692-25-7

Structural Information

Molecular Formula

C₁₁H₁₁NO

SMILES

CC1=CC(=CC(=C1)C(=O)CC#N)C

InChI

InChI=1S/C11H11NO/c1-8-5-9(2)7-10(6-8)11(13)3-4-12/h5-7H,3H2,1-2H3

InChIKey

CGJSYGBBRTZOCF-UHFFFAOYSA-N

Compound name

3-(3,5-dimethylphenyl)-3-oxopropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 173.08406 Da
Monoisotopic Mass: 2.2
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	137.8
[M+Na]+	196.073278	148.3
[M-H]-	172.076784	141.5
[M+NH4]+	191.117883	156.5
[M+K]+	212.047218	145.2
[M+H-H2O]+	156.081320	125.9
[M+HCOO]-	218.082261	157.6
[M+CH3COO]-	232.097911	194.9
[M+Na-2H]-	194.058726	142.1
[M]+	173.08351142	134.1
[M]-	173.08460858	134.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe