CID 120293

3,3-dibromo-2-oxopropanoic acid

Structural Information

Molecular Formula

C₃H₂Br₂O₃

SMILES

C(C(=O)C(=O)O)(Br)Br

InChI

InChI=1S/C3H2Br2O3/c4-2(5)1(6)3(7)8/h2H,(H,7,8)

InChIKey

UPWSEHPIDUSFRO-UHFFFAOYSA-N

Compound name

3,3-dibromo-2-oxopropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 243.83707 Da
Monoisotopic Mass: 1.4
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]+	244.84435	128.5
[M+Na]+	266.82629	138.7
[M-H]-	242.82979	131.7
[M+NH4]+	261.87089	148.2
[M+K]+	282.80023	124.0
[M+H-H2O]+	226.83433	136.4
[M+HCOO]-	288.83527	142.4
[M+CH3COO]-	302.85092	193.1
[M+Na-2H]-	264.81174	134.0
[M]+	243.83652	161.1
[M]-	243.83762	161.1

Literature stripe

literature stripe

Patent stripe

patents stripe