CID 226321

4-cyano-2-ethoxyphenyl acetate

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

CCOC1=C(C=CC(=C1)C#N)OC(=O)C

InChI

InChI=1S/C11H11NO3/c1-3-14-11-6-9(7-12)4-5-10(11)15-8(2)13/h4-6H,3H2,1-2H3

InChIKey

IIPMFYNRTPVVIO-UHFFFAOYSA-N

Compound name

(4-cyano-2-ethoxyphenyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 205.0739 Da
Monoisotopic Mass: 1.7
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]+	206.08118	142.8
[M+Na]+	228.06312	153.2
[M-H]-	204.06662	146.5
[M+NH4]+	223.10772	160.3
[M+K]+	244.03706	151.2
[M+H-H2O]+	188.07116	130.5
[M+HCOO]-	250.07210	163.1
[M+CH3COO]-	264.08775	198.0
[M+Na-2H]-	226.04857	147.2
[M]+	205.07335	141.6
[M]-	205.07445	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe