CID 4463814

57159-62-3

Structural Information

Molecular Formula

C₉H₁₁BrN₂O₅

SMILES

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

InChI

InChI=1S/C9H11BrN2O5/c10-5-6(13)11-4-3-9(16)17-12-7(14)1-2-8(12)15/h1-5H2,(H,11,13)

InChIKey

WGMMKWFUXPMTRW-UHFFFAOYSA-N

Compound name

(2,5-dioxopyrrolidin-1-yl) 3-[(2-bromoacetyl)amino]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3690
Patents: 305.98514 Da
Monoisotopic Mass: -0.7
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]+	306.99242	162.8
[M+Na]+	328.97436	160.3
[M+NH4]+	324.01896	163.5
[M+K]+	344.94830	164.8
[M-H]-	304.97786	159.1
[M+Na-2H]-	326.95981	160.0
[M]+	305.98459	159.4
[M]-	305.98569	159.4

Literature stripe

literature stripe

Patent stripe

patents stripe