CID 14469

Ethyl 2-bromo-2-cyanoacetate

Structural Information

Molecular Formula

C₅H₆BrNO₂

SMILES

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

InChI

InChI=1S/C5H6BrNO2/c1-2-9-5(8)4(6)3-7/h4H,2H2,1H3

InChIKey

QFGBTDLJOFKSQL-UHFFFAOYSA-N

Compound name

ethyl 2-bromo-2-cyanoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 190.95819 Da
Monoisotopic Mass: 1.3
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]+	191.965466	126.6
[M+Na]+	213.947408	139.2
[M-H]-	189.950914	129.0
[M+NH4]+	208.992013	147.3
[M+K]+	229.921348	130.4
[M+H-H2O]+	173.955450	120.4
[M+HCOO]-	235.956391	146.0
[M+CH3COO]-	249.972041	192.3
[M+Na-2H]-	211.932856	133.0
[M]+	190.95764142	139.9
[M]-	190.95873858	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe