CID 99440

Dibutyl propylphosphonate

Structural Information

Molecular Formula

C₁₁H₂₅O₃P

SMILES

CCCCOP(=O)(CCC)OCCCC

InChI

InChI=1S/C11H25O3P/c1-4-7-9-13-15(12,11-6-3)14-10-8-5-2/h4-11H2,1-3H3

InChIKey

XCUMIEFHVASVMQ-UHFFFAOYSA-N

Compound name

1-[butoxy(propyl)phosphoryl]oxybutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 236.15413 Da
Monoisotopic Mass: 2.9
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]+	237.16141	162.3
[M+Na]+	259.14335	167.7
[M-H]-	235.14685	160.6
[M+NH4]+	254.18795	181.0
[M+K]+	275.11729	167.1
[M+H-H2O]+	219.15139	154.7
[M+HCOO]-	281.15233	188.9
[M+CH3COO]-	295.16798	194.8
[M+Na-2H]-	257.12880	163.8
[M]+	236.15358	170.4
[M]-	236.15468	170.4

Literature stripe

literature stripe

Patent stripe

patents stripe