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: 3424
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]+	235.955286	138.4
[M+Na]+	257.937228	150.4
[M-H]-	233.940734	143.5
[M+NH4]+	252.981833	160.2
[M+K]+	273.911168	141.2
[M+H-H2O]+	217.945270	138.5
[M+HCOO]-	279.946211	158.5
[M+CH3COO]-	293.961861	184.2
[M+Na-2H]-	255.922676	142.7
[M]+	234.94746142	157.6
[M]-	234.94855858	157.6

Literature stripe

literature stripe

Patent stripe

patents stripe