CID 59562089

1095957-23-5

Structural Information

Molecular Formula

C₁₅H₃₀BrO₅P

SMILES

CC(C)(C(=O)OCCCCCCCCCCCP(=O)(O)O)Br

InChI

InChI=1S/C15H30BrO5P/c1-15(2,16)14(17)21-12-10-8-6-4-3-5-7-9-11-13-22(18,19)20/h3-13H2,1-2H3,(H2,18,19,20)

InChIKey

SBFNQWAMVLRANY-UHFFFAOYSA-N

Compound name

11-(2-bromo-2-methylpropanoyl)oxyundecylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 20
Patents: 400.1014 Da
Monoisotopic Mass: 3.8
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]+	401.10868	203.8
[M+Na]+	423.09062	210.1
[M-H]-	399.09412	201.5
[M+NH4]+	418.13522	206.3
[M+K]+	439.06456	198.0
[M+H-H2O]+	383.09866	200.7
[M+HCOO]-	445.09960	219.2
[M+CH3COO]-	459.11525	213.4
[M+Na-2H]-	421.07607	202.8
[M]+	400.10085	227.6
[M]-	400.10195	227.6

Literature stripe

literature stripe

Patent stripe

patents stripe