CID 52414

Ethyl 2-cyano-3,3-diphenylbutanoate

Structural Information

Molecular Formula

C₁₉H₁₉NO₂

SMILES

CCOC(=O)C(C#N)C(C)(C1=CC=CC=C1)C2=CC=CC=C2

InChI

InChI=1S/C19H19NO2/c1-3-22-18(21)17(14-20)19(2,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17H,3H2,1-2H3

InChIKey

JTIFIPAJMMMUCA-UHFFFAOYSA-N

Compound name

ethyl 2-cyano-3,3-diphenylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 293.14157 Da
Monoisotopic Mass: 4.4
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]+	294.148846	177.6
[M+Na]+	316.130788	184.8
[M-H]-	292.134294	182.2
[M+NH4]+	311.175393	190.6
[M+K]+	332.104728	179.5
[M+H-H2O]+	276.138830	163.3
[M+HCOO]-	338.139771	193.8
[M+CH3COO]-	352.155421	212.7
[M+Na-2H]-	314.116236	180.1
[M]+	293.14102142	173.1
[M]-	293.14211858	173.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe