CID 31343

Butonate

Structural Information

Molecular Formula

C₈H₁₄Cl₃O₅P

SMILES

CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC

InChI

InChI=1S/C8H14Cl3O5P/c1-4-5-6(12)16-7(8(9,10)11)17(13,14-2)15-3/h7H,4-5H2,1-3H3

InChIKey

BKAQXYNWONVOAX-UHFFFAOYSA-N

Compound name

(2,2,2-trichloro-1-dimethoxyphosphorylethyl) butanoate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 16
References: 5850
Patents: 325.96445 Da
Monoisotopic Mass: 2.2
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]+	326.97173	163.2
[M+Na]+	348.95367	171.5
[M+NH4]+	343.99827	167.8
[M+K]+	364.92761	168.6
[M-H]-	324.95717	158.4
[M+Na-2H]-	346.93912	163.8
[M]+	325.96390	163.5
[M]-	325.96500	163.5

Literature stripe

literature stripe

Patent stripe

patents stripe