CID 46701

64047-48-9

Structural Information

Molecular Formula
C7H10BrCl3O2
SMILES
CC(C)C(C(=O)OCC(Cl)(Cl)Cl)Br
InChI
InChI=1S/C7H10BrCl3O2/c1-4(2)5(8)6(12)13-3-7(9,10)11/h4-5H,3H2,1-2H3
InChIKey
QLWAWPABINQVLJ-UHFFFAOYSA-N
Compound name
2,2,2-trichloroethyl 2-bromo-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.89297 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.90025 150.5
[M+Na]+ 332.88219 162.7
[M-H]- 308.88569 152.7
[M+NH4]+ 327.92679 170.5
[M+K]+ 348.85613 149.2
[M+H-H2O]+ 292.89023 153.9
[M+HCOO]- 354.89117 154.1
[M+CH3COO]- 368.90682 198.0
[M+Na-2H]- 330.86764 153.9
[M]+ 309.89242 171.8
[M]- 309.89352 171.8
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.