CID 102590067

1107634-47-8

Structural Information

Molecular Formula

C₁₃H₁₄BrNO₂

SMILES

CC(C)(C)OC(=O)C(C#N)C1=CC(=CC=C1)Br

InChI

InChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)11(8-15)9-5-4-6-10(14)7-9/h4-7,11H,1-3H3

InChIKey

PHJLMMPKMXJYPG-UHFFFAOYSA-N

Compound name

tert-butyl 2-(3-bromophenyl)-2-cyanoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 295.02078 Da
Monoisotopic Mass: 3.4
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]+	296.02806	160.8
[M+Na]+	318.01000	172.8
[M-H]-	294.01350	165.2
[M+NH4]+	313.05460	178.0
[M+K]+	333.98394	161.8
[M+H-H2O]+	278.01804	153.8
[M+HCOO]-	340.01898	177.8
[M+CH3COO]-	354.03463	209.0
[M+Na-2H]-	315.99545	164.8
[M]+	295.02023	174.1
[M]-	295.02133	174.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe