CID 294521

3-cyanophenyl acetate

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C9H7NO2/c1-7(11)12-9-4-2-3-8(5-9)6-10/h2-5H,1H3

InChIKey

HSNBGFVFXQYLMI-UHFFFAOYSA-N

Compound name

(3-cyanophenyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 157
Patents: 161.04768 Da
Monoisotopic Mass: 1.1
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]+	162.054956	133.2
[M+Na]+	184.036898	143.7
[M-H]-	160.040404	136.9
[M+NH4]+	179.081503	152.1
[M+K]+	200.010838	141.5
[M+H-H2O]+	144.044940	121.2
[M+HCOO]-	206.045881	153.9
[M+CH3COO]-	220.061531	189.7
[M+Na-2H]-	182.022346	139.0
[M]+	161.04713142	129.7
[M]-	161.04822858	129.7

Literature stripe

literature stripe

Patent stripe

patents stripe