CID 294510

D,l-2-bromopropionylglycine

Structural Information

Molecular Formula

C₅H₈BrNO₃

SMILES

CC(C(=O)NCC(=O)O)Br

InChI

InChI=1S/C5H8BrNO3/c1-3(6)5(10)7-2-4(8)9/h3H,2H2,1H3,(H,7,10)(H,8,9)

InChIKey

WNPRTSMRNZDFHL-UHFFFAOYSA-N

Compound name

2-(2-bromopropanoylamino)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 208.96877 Da
Monoisotopic Mass: 0.3
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]+	209.97605	136.3
[M+Na]+	231.95799	145.6
[M-H]-	207.96149	138.0
[M+NH4]+	227.00259	157.2
[M+K]+	247.93193	135.9
[M+H-H2O]+	191.96603	136.0
[M+HCOO]-	253.96697	155.4
[M+CH3COO]-	267.98262	183.0
[M+Na-2H]-	229.94344	140.7
[M]+	208.96822	153.5
[M]-	208.96932	153.5

Literature stripe

literature stripe

Patent stripe

patents stripe