CID 47238

64059-37-6

Structural Information

Molecular Formula
C8H12BrCl3O2
SMILES
CC(C)C(C(=O)OC(C)C(Cl)(Cl)Cl)Br
InChI
InChI=1S/C8H12BrCl3O2/c1-4(2)6(9)7(13)14-5(3)8(10,11)12/h4-6H,1-3H3
InChIKey
XUWCEPTXFCXEEX-UHFFFAOYSA-N
Compound name
1,1,1-trichloropropan-2-yl 2-bromo-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.90863 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.91591 153.7
[M+Na]+ 346.89785 165.4
[M-H]- 322.90135 156.0
[M+NH4]+ 341.94245 173.3
[M+K]+ 362.87179 152.1
[M+H-H2O]+ 306.90589 157.2
[M+HCOO]- 368.90683 156.3
[M+CH3COO]- 382.92248 201.4
[M+Na-2H]- 344.88330 155.7
[M]+ 323.90808 174.9
[M]- 323.90918 174.9
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.