CID 126807

97730-55-7

Structural Information

Molecular Formula

C₂H₄BrO₅P

SMILES

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

InChI

InChI=1S/C2H4BrO5P/c3-1(2(4)5)9(6,7)8/h1H,(H,4,5)(H2,6,7,8)

InChIKey

QNBWULSGFJRTIR-UHFFFAOYSA-N

Compound name

2-bromo-2-phosphonoacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 217.89796 Da
Monoisotopic Mass: -1.1
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]+	218.90524	143.5
[M+Na]+	240.88718	153.9
[M-H]-	216.89068	141.8
[M+NH4]+	235.93178	163.4
[M+K]+	256.86112	143.8
[M+H-H2O]+	200.89522	142.3
[M+HCOO]-	262.89616	163.9
[M+CH3COO]-	276.91181	175.7
[M+Na-2H]-	238.87263	146.2
[M]+	217.89741	160.9
[M]-	217.89851	160.9

Literature stripe

literature stripe

Patent stripe

patents stripe