CID 95298

Ethyl phenylcyanoacetate

Structural Information

Molecular Formula

C₁₁H₁₁NO₂

SMILES

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

InChI

InChI=1S/C11H11NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3

InChIKey

SXIRJEDGTAKGKU-UHFFFAOYSA-N

Compound name

ethyl 2-cyano-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1536
Patents: 189.07898 Da
Monoisotopic Mass: 2.1
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]+	190.086256	143.3
[M+Na]+	212.068198	151.9
[M-H]-	188.071704	146.3
[M+NH4]+	207.112803	160.7
[M+K]+	228.042138	149.5
[M+H-H2O]+	172.076240	130.7
[M+HCOO]-	234.077181	162.4
[M+CH3COO]-	248.092831	194.8
[M+Na-2H]-	210.053646	147.5
[M]+	189.07843142	139.5
[M]-	189.07952858	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe