CID 3057416

74038-35-0

Structural Information

Molecular Formula

C₁₀H₂₂BrO₃P

SMILES

CCCCOP(=O)(CCBr)OCCCC

InChI

InChI=1S/C10H22BrO3P/c1-3-5-8-13-15(12,10-7-11)14-9-6-4-2/h3-10H2,1-2H3

InChIKey

WPBMLJGNHWHGBA-UHFFFAOYSA-N

Compound name

1-[2-bromoethyl(butoxy)phosphoryl]oxybutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 300.04898 Da
Monoisotopic Mass: 2.7
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]+	301.05626	175.0
[M+Na]+	323.03820	184.4
[M-H]-	299.04170	176.2
[M+NH4]+	318.08280	194.7
[M+K]+	339.01214	173.8
[M+H-H2O]+	283.04624	172.6
[M+HCOO]-	345.04718	198.8
[M+CH3COO]-	359.06283	201.0
[M+Na-2H]-	321.02365	177.4
[M]+	300.04843	200.3
[M]-	300.04953	200.3

Literature stripe

literature stripe

Patent stripe

patents stripe