CID 3046597

Phosphonic acid, (5,5,5-trichloropentyl)-, diethyl ester

Structural Information

Molecular Formula
C9H18Cl3O3P
SMILES
CCOP(=O)(CCCCC(Cl)(Cl)Cl)OCC
InChI
InChI=1S/C9H18Cl3O3P/c1-3-14-16(13,15-4-2)8-6-5-7-9(10,11)12/h3-8H2,1-2H3
InChIKey
TZQRDNNGOJCKFD-UHFFFAOYSA-N
Compound name
1,1,1-trichloro-5-diethoxyphosphorylpentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.00592 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.01320 165.4
[M+Na]+ 332.99514 173.6
[M-H]- 308.99864 163.7
[M+NH4]+ 328.03974 182.8
[M+K]+ 348.96908 168.8
[M+H-H2O]+ 293.00318 161.3
[M+HCOO]- 355.00412 176.4
[M+CH3COO]- 369.01977 201.8
[M+Na-2H]- 330.98059 167.7
[M]+ 310.00537 174.4
[M]- 310.00647 174.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.