CID 107061

Ethyl 2,2,4-trichlorononanoate

Structural Information

Molecular Formula
C11H19Cl3O2
SMILES
CCCCCC(CC(C(=O)OCC)(Cl)Cl)Cl
InChI
InChI=1S/C11H19Cl3O2/c1-3-5-6-7-9(12)8-11(13,14)10(15)16-4-2/h9H,3-8H2,1-2H3
InChIKey
JPICAFMHFSTXNT-UHFFFAOYSA-N
Compound name
ethyl 2,2,4-trichlorononanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.04507 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.05235 161.8
[M+Na]+ 311.03429 168.5
[M-H]- 287.03779 160.3
[M+NH4]+ 306.07889 179.0
[M+K]+ 327.00823 163.5
[M+H-H2O]+ 271.04233 159.5
[M+HCOO]- 333.04327 166.5
[M+CH3COO]- 347.05892 200.0
[M+Na-2H]- 309.01974 162.6
[M]+ 288.04452 167.9
[M]- 288.04562 167.9
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.