CID 151721

10596-21-1

Structural Information

Molecular Formula

CH₅BrO₆P₂

SMILES

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

InChI

InChI=1S/CH5BrO6P2/c2-1(9(3,4)5)10(6,7)8/h1H,(H2,3,4,5)(H2,6,7,8)

InChIKey

WKBWYLXFNPONGU-UHFFFAOYSA-N

Compound name

[bromo(phosphono)methyl]phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 70
Patents: 253.87447 Da
Monoisotopic Mass: -2.4
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]+	254.88175	161.8
[M+Na]+	276.86369	171.8
[M-H]-	252.86719	157.7
[M+NH4]+	271.90829	179.9
[M+K]+	292.83763	161.3
[M+H-H2O]+	236.87173	158.4
[M+HCOO]-	298.87267	184.9
[M+CH3COO]-	312.88832	179.3
[M+Na-2H]-	274.84914	163.6
[M]+	253.87392	179.3
[M]-	253.87502	179.3

Literature stripe

literature stripe

Patent stripe

patents stripe