CID 37488

36597-90-7

Structural Information

Molecular Formula
C6H8Cl4O2
SMILES
CCCC(=O)OC(C(Cl)(Cl)Cl)Cl
InChI
InChI=1S/C6H8Cl4O2/c1-2-3-4(11)12-5(7)6(8,9)10/h5H,2-3H2,1H3
InChIKey
VRVMSNCOWHFEBP-UHFFFAOYSA-N
Compound name
1,2,2,2-tetrachloroethyl butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.92784 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.93512 145.8
[M+Na]+ 274.91706 153.9
[M-H]- 250.92056 143.6
[M+NH4]+ 269.96166 163.7
[M+K]+ 290.89100 149.5
[M+H-H2O]+ 234.92510 144.9
[M+HCOO]- 296.92604 146.6
[M+CH3COO]- 310.94169 191.4
[M+Na-2H]- 272.90251 147.7
[M]+ 251.92729 148.6
[M]- 251.92839 148.6
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.