CID 76493

3074-81-5

Structural Information

Molecular Formula

C₉H₂₀ClO₃P

SMILES

CCCCOP(=O)(CCl)OCCCC

InChI

InChI=1S/C9H20ClO3P/c1-3-5-7-12-14(11,9-10)13-8-6-4-2/h3-9H2,1-2H3

InChIKey

LSGPZYLAHPLSBS-UHFFFAOYSA-N

Compound name

1-[butoxy(chloromethyl)phosphoryl]oxybutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 242.08386 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]+	243.09114	156.5
[M+Na]+	265.07308	163.7
[M-H]-	241.07658	155.4
[M+NH4]+	260.11768	175.9
[M+K]+	281.04702	161.4
[M+H-H2O]+	225.08112	150.3
[M+HCOO]-	287.08206	179.4
[M+CH3COO]-	301.09771	192.5
[M+Na-2H]-	263.05853	159.0
[M]+	242.08331	165.7
[M]-	242.08441	165.7

Literature stripe

literature stripe

Patent stripe

patents stripe