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: 1
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	156.0
[M+Na]+	318.01000	158.5
[M+NH4]+	313.05460	157.0
[M+K]+	333.98394	156.4
[M-H]-	294.01350	149.3
[M+Na-2H]-	315.99545	156.4
[M]+	295.02023	152.7
[M]-	295.02133	152.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe