CID 115848

Methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate

Structural Information

Molecular Formula
C9H14Cl4O2
SMILES
CC(C)(CC(=O)OC)C(CC(Cl)(Cl)Cl)Cl
InChI
InChI=1S/C9H14Cl4O2/c1-8(2,5-7(14)15-3)6(10)4-9(11,12)13/h6H,4-5H2,1-3H3
InChIKey
POFHGKISWXYKLB-UHFFFAOYSA-N
Compound name
methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

293.9748 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.98208 158.4
[M+Na]+ 316.96402 165.8
[M-H]- 292.96752 156.4
[M+NH4]+ 312.00862 175.0
[M+K]+ 332.93796 161.1
[M+H-H2O]+ 276.97206 157.3
[M+HCOO]- 338.97300 157.0
[M+CH3COO]- 352.98865 199.9
[M+Na-2H]- 314.94947 159.8
[M]+ 293.97425 162.0
[M]- 293.97535 162.0
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

patents stripe