CID 2733518

77006-30-5

Structural Information

Molecular Formula

C₆H₇BrN₂O₄

SMILES

C(C1=C(C(=O)NO1)Br)C(C(=O)O)N

InChI

InChI=1S/C6H7BrN2O4/c7-4-3(13-9-5(4)10)1-2(8)6(11)12/h2H,1,8H2,(H,9,10)(H,11,12)

InChIKey

JRTOQOAGTSUNHA-UHFFFAOYSA-N

Compound name

2-amino-3-(4-bromo-3-oxo-1,2-oxazol-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 28
Patents: 249.95892 Da
Monoisotopic Mass: -2.7
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]+	250.96620	144.1
[M+Na]+	272.94814	155.1
[M-H]-	248.95164	147.1
[M+NH4]+	267.99274	161.9
[M+K]+	288.92208	144.9
[M+H-H2O]+	232.95618	143.0
[M+HCOO]-	294.95712	162.1
[M+CH3COO]-	308.97277	185.6
[M+Na-2H]-	270.93359	147.7
[M]+	249.95837	161.2
[M]-	249.95947	161.2

Literature stripe

literature stripe

Patent stripe

patents stripe