CID 62395563

Ethyl 2-(3-cyanophenyl)-2-methylpropanoate

Structural Information

Molecular Formula

C₁₃H₁₅NO₂

SMILES

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

InChI

InChI=1S/C13H15NO2/c1-4-16-12(15)13(2,3)11-7-5-6-10(8-11)9-14/h5-8H,4H2,1-3H3

InChIKey

XQVYPZKYLFMKDV-UHFFFAOYSA-N

Compound name

ethyl 2-(3-cyanophenyl)-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 217.11028 Da
Monoisotopic Mass: 2.7
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]+	218.117556	152.5
[M+Na]+	240.099498	161.7
[M-H]-	216.103004	155.8
[M+NH4]+	235.144103	169.4
[M+K]+	256.073438	159.1
[M+H-H2O]+	200.107540	140.3
[M+HCOO]-	262.108481	170.5
[M+CH3COO]-	276.124131	200.8
[M+Na-2H]-	238.084946	156.7
[M]+	217.10973142	149.8
[M]-	217.11082858	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe