CID 1212068

31385-63-4

Structural Information

Molecular Formula

C₆H₅BrN₂O₄

SMILES

C1=C(C(=O)NC(=O)N1CC(=O)O)Br

InChI

InChI=1S/C6H5BrN2O4/c7-3-1-9(2-4(10)11)6(13)8-5(3)12/h1H,2H2,(H,10,11)(H,8,12,13)

InChIKey

GQNBZFSPZLGPFF-UHFFFAOYSA-N

Compound name

2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 65
Patents: 247.94327 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]+	248.95055	134.6
[M+Na]+	270.93249	148.1
[M-H]-	246.93599	136.8
[M+NH4]+	265.97709	151.9
[M+K]+	286.90643	136.5
[M+H-H2O]+	230.94053	134.1
[M+HCOO]-	292.94147	152.6
[M+CH3COO]-	306.95712	183.4
[M+Na-2H]-	268.91794	141.4
[M]+	247.94272	153.4
[M]-	247.94382	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe