CID 2818893

Ns00016419

Structural Information

Molecular Formula

C₁₄H₁₃NO

SMILES

CC1=CC=C(C=C1)C=C(C#N)C(=O)C2CC2

InChI

InChI=1S/C14H13NO/c1-10-2-4-11(5-3-10)8-13(9-15)14(16)12-6-7-12/h2-5,8,12H,6-7H2,1H3

InChIKey

AEVVNPXEILMRIT-UHFFFAOYSA-N

Compound name

2-(cyclopropanecarbonyl)-3-(4-methylphenyl)prop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 211.09972 Da
Monoisotopic Mass: 2.8
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]+	212.106996	146.3
[M+Na]+	234.088938	160.8
[M-H]-	210.092444	154.5
[M+NH4]+	229.133543	160.6
[M+K]+	250.062878	153.1
[M+H-H2O]+	194.096980	136.0
[M+HCOO]-	256.097921	166.8
[M+CH3COO]-	270.113571	202.4
[M+Na-2H]-	232.074386	150.9
[M]+	211.09917142	144.9
[M]-	211.10026858	144.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.