CID 62878921

Ethyl 2-(2-bromophenyl)-2-cyanoacetate

Structural Information

Molecular Formula

C₁₁H₁₀BrNO₂

SMILES

CCOC(=O)C(C#N)C1=CC=CC=C1Br

InChI

InChI=1S/C11H10BrNO2/c1-2-15-11(14)9(7-13)8-5-3-4-6-10(8)12/h3-6,9H,2H2,1H3

InChIKey

TWVZHVARRDRHKV-UHFFFAOYSA-N

Compound name

ethyl 2-(2-bromophenyl)-2-cyanoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 266.9895 Da
Monoisotopic Mass: 2.8
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]+	267.996776	149.1
[M+Na]+	289.978718	161.5
[M-H]-	265.982224	153.5
[M+NH4]+	285.023323	167.1
[M+K]+	305.952658	150.4
[M+H-H2O]+	249.986760	142.0
[M+HCOO]-	311.987701	168.0
[M+CH3COO]-	326.003351	204.3
[M+Na-2H]-	287.964166	153.8
[M]+	266.98895142	162.3
[M]-	266.99004858	162.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.