CID 20156

Trichloroethyl 2-ethylbutyrate

Structural Information

Molecular Formula
C8H13Cl3O2
SMILES
CCC(CC)C(=O)OCC(Cl)(Cl)Cl
InChI
InChI=1S/C8H13Cl3O2/c1-3-6(4-2)7(12)13-5-8(9,10)11/h6H,3-5H2,1-2H3
InChIKey
AFGFYWOVFUGCLA-UHFFFAOYSA-N
Compound name
2,2,2-trichloroethyl 2-ethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.99811 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.00539 148.2
[M+Na]+ 268.98733 156.1
[M-H]- 244.99083 147.2
[M+NH4]+ 264.03193 167.1
[M+K]+ 284.96127 151.9
[M+H-H2O]+ 228.99537 146.5
[M+HCOO]- 290.99631 153.9
[M+CH3COO]- 305.01196 190.9
[M+Na-2H]- 266.97278 150.5
[M]+ 245.99756 153.0
[M]- 245.99866 153.0
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.