CID 334042

Ethyl 4-(cyanomethoxy)benzoate

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

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

InChI

InChI=1S/C11H11NO3/c1-2-14-11(13)9-3-5-10(6-4-9)15-8-7-12/h3-6H,2,8H2,1H3

InChIKey

OPECUFOYIBBNNV-UHFFFAOYSA-N

Compound name

ethyl 4-(cyanomethoxy)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 205.0739 Da
Monoisotopic Mass: 2.6
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	143.5
[M+Na]+	228.06312	153.1
[M-H]-	204.06662	146.8
[M+NH4]+	223.10772	160.7
[M+K]+	244.03706	151.0
[M+H-H2O]+	188.07116	130.9
[M+HCOO]-	250.07210	163.8
[M+CH3COO]-	264.08775	196.9
[M+Na-2H]-	226.04857	148.5
[M]+	205.07335	142.0
[M]-	205.07445	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe