CID 12942376

72714-62-6

Structural Information

Molecular Formula
C10H14Cl3F3O2
SMILES
CC(C)(CC(=O)OC)C(CC(C(F)(F)F)(Cl)Cl)Cl
InChI
InChI=1S/C10H14Cl3F3O2/c1-8(2,5-7(17)18-3)6(11)4-9(12,13)10(14,15)16/h6H,4-5H2,1-3H3
InChIKey
BNTZFXLKSXUEBE-UHFFFAOYSA-N
Compound name
methyl 4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

46
Patents

328.00116 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.00844 159.2
[M+Na]+ 350.99038 167.3
[M-H]- 326.99388 155.0
[M+NH4]+ 346.03498 175.0
[M+K]+ 366.96432 162.3
[M+H-H2O]+ 310.99842 155.3
[M+HCOO]- 372.99936 158.7
[M+CH3COO]- 387.01501 205.2
[M+Na-2H]- 348.97583 161.3
[M]+ 328.00061 160.6
[M]- 328.00171 160.6
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

patents stripe