CID 206381

Ethyl 2-(4-cyanophenoxy)propanoate

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

CCOC(=O)C(C)OC1=CC=C(C=C1)C#N

InChI

InChI=1S/C12H13NO3/c1-3-15-12(14)9(2)16-11-6-4-10(8-13)5-7-11/h4-7,9H,3H2,1-2H3

InChIKey

RWXRNKHVAIGPSA-UHFFFAOYSA-N

Compound name

ethyl 2-(4-cyanophenoxy)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 219.08954 Da
Monoisotopic Mass: 2.3
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]+	220.096816	148.7
[M+Na]+	242.078758	157.7
[M-H]-	218.082264	151.9
[M+NH4]+	237.123363	165.3
[M+K]+	258.052698	155.8
[M+H-H2O]+	202.086800	136.0
[M+HCOO]-	264.087741	167.8
[M+CH3COO]-	278.103391	200.4
[M+Na-2H]-	240.064206	152.0
[M]+	219.08899142	146.9
[M]-	219.09008858	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe