CID 44841

63867-10-7

Structural Information

Molecular Formula
C8H12Cl4O2
SMILES
CCC(CC)(C(=O)OCC(Cl)(Cl)Cl)Cl
InChI
InChI=1S/C8H12Cl4O2/c1-3-7(9,4-2)6(13)14-5-8(10,11)12/h3-5H2,1-2H3
InChIKey
VCWJEHDQXIPHQM-UHFFFAOYSA-N
Compound name
2,2,2-trichloroethyl 2-chloro-2-ethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.95914 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.966416 156.1
[M+Na]+ 302.948358 164.0
[M-H]- 278.951864 154.0
[M+NH4]+ 297.992963 173.1
[M+K]+ 318.922298 159.1
[M+H-H2O]+ 262.956400 154.9
[M+HCOO]- 324.957341 155.6
[M+CH3COO]- 338.972991 196.5
[M+Na-2H]- 300.933806 158.7
[M]+ 279.95859142 159.6
[M]- 279.95968858 159.6
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.