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]+ 280.96642 156.1
[M+Na]+ 302.94836 164.0
[M-H]- 278.95186 154.0
[M+NH4]+ 297.99296 173.1
[M+K]+ 318.92230 159.1
[M+H-H2O]+ 262.95640 154.9
[M+HCOO]- 324.95734 155.6
[M+CH3COO]- 338.97299 196.5
[M+Na-2H]- 300.93381 158.7
[M]+ 279.95859 159.6
[M]- 279.95969 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.