CID 3565210

42014-51-7

Structural Information

Molecular Formula

C₆H₆BrNO₄

SMILES

C1CC(=O)N(C1=O)OC(=O)CBr

InChI

InChI=1S/C6H6BrNO4/c7-3-6(11)12-8-4(9)1-2-5(8)10/h1-3H2

InChIKey

NKUZQMZWTZAPSN-UHFFFAOYSA-N

Compound name

(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 4017
Patents: 234.94801 Da
Monoisotopic Mass: 0.0
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]+	235.95529	138.4
[M+Na]+	257.93723	150.4
[M-H]-	233.94073	143.5
[M+NH4]+	252.98183	160.2
[M+K]+	273.91117	141.2
[M+H-H2O]+	217.94527	138.5
[M+HCOO]-	279.94621	158.5
[M+CH3COO]-	293.96186	184.2
[M+Na-2H]-	255.92268	142.7
[M]+	234.94746	157.6
[M]-	234.94856	157.6

Literature stripe

literature stripe

Patent stripe

patents stripe