CID 5277476

Chembl371456

Structural Information

Molecular Formula

C₈H₁₁BrO₇P₂

SMILES

C1=CC(=CC(=C1)Br)CC(O)(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C8H11BrO7P2/c9-7-3-1-2-6(4-7)5-8(10,17(11,12)13)18(14,15)16/h1-4,10H,5H2,(H2,11,12,13)(H2,14,15,16)

InChIKey

YCSAMIGERDZRCB-UHFFFAOYSA-N

Compound name

[2-(3-bromophenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 359.91635 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]+	360.92363	189.5
[M+Na]+	382.90557	197.6
[M-H]-	358.90907	186.9
[M+NH4]+	377.95017	202.7
[M+K]+	398.87951	186.4
[M+H-H2O]+	342.91361	185.1
[M+HCOO]-	404.91455	209.7
[M+CH3COO]-	418.93020	196.0
[M+Na-2H]-	380.89102	191.9
[M]+	359.91580	206.4
[M]-	359.91690	206.4

Literature stripe

literature stripe

Patent stripe

patents stripe