CID 5228687

6060-97-5

Structural Information

Molecular Formula

C₄H₆BrNO₄

SMILES

CCOC(=O)C([N+](=O)[O-])Br

InChI

InChI=1S/C4H6BrNO4/c1-2-10-4(7)3(5)6(8)9/h3H,2H2,1H3

InChIKey

LWSZLBNYFWTRQY-UHFFFAOYSA-N

Compound name

ethyl 2-bromo-2-nitroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 210.94801 Da
Monoisotopic Mass: 1.4
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]+	211.95529	135.7
[M+Na]+	233.93723	146.0
[M-H]-	209.94073	139.0
[M+NH4]+	228.98183	157.0
[M+K]+	249.91117	133.7
[M+H-H2O]+	193.94527	140.0
[M+HCOO]-	255.94621	157.4
[M+CH3COO]-	269.96186	177.1
[M+Na-2H]-	231.92268	142.9
[M]+	210.94746	154.6
[M]-	210.94856	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe