CID 121553163

Methyl 2,2-dibromo-2-cyanoacetate

Structural Information

Molecular Formula

C₄H₃Br₂NO₂

SMILES

COC(=O)C(C#N)(Br)Br

InChI

InChI=1S/C4H3Br2NO2/c1-9-3(8)4(5,6)2-7/h1H3

InChIKey

WYBGZSSOLIOTRP-UHFFFAOYSA-N

Compound name

methyl 2,2-dibromo-2-cyanoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.85304 Da
Monoisotopic Mass: 1.6
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]+	255.86032	123.3
[M+Na]+	277.84226	136.0
[M-H]-	253.84576	125.8
[M+NH4]+	272.88686	141.6
[M+K]+	293.81620	121.8
[M+H-H2O]+	237.85030	125.1
[M+HCOO]-	299.85124	139.7
[M+CH3COO]-	313.86689	205.4
[M+Na-2H]-	275.82771	131.5
[M]+	254.85249	150.5
[M]-	254.85359	150.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.