CID 3477612

Phosphostim

Structural Information

Molecular Formula

C₅H₁₃BrO₈P₂

SMILES

CC(CCOP(=O)(O)OP(=O)(O)O)(CBr)O

InChI

InChI=1S/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)

InChIKey

YKAYCWPQDPILSA-UHFFFAOYSA-N

Compound name

(4-bromo-3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 32
References: 567
Patents: 341.9269 Da
Monoisotopic Mass: -2.0
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]+	342.93418	184.0
[M+Na]+	364.91612	192.3
[M-H]-	340.91962	179.4
[M+NH4]+	359.96072	179.1
[M+K]+	380.89006	182.4
[M+H-H2O]+	324.92416	179.8
[M+HCOO]-	386.92510	197.3
[M+CH3COO]-	400.94075	194.5
[M+Na-2H]-	362.90157	187.4
[M]+	341.92635	205.3
[M]-	341.92745	205.3

Literature stripe

literature stripe

Patent stripe

patents stripe