CID 44649

63732-08-1

Structural Information

Molecular Formula
C7H8BrCl3O4
SMILES
CCOC(=O)CC(=O)OC(C(Cl)(Cl)Cl)Br
InChI
InChI=1S/C7H8BrCl3O4/c1-2-14-4(12)3-5(13)15-6(8)7(9,10)11/h6H,2-3H2,1H3
InChIKey
VVVRYQWQSSUBOC-UHFFFAOYSA-N
Compound name
3-O-(1-bromo-2,2,2-trichloroethyl) 1-O-ethyl propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.86716 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.87444 152.4
[M+Na]+ 362.85638 164.7
[M-H]- 338.85988 154.8
[M+NH4]+ 357.90098 171.3
[M+K]+ 378.83032 151.8
[M+H-H2O]+ 322.86442 155.8
[M+HCOO]- 384.86536 156.8
[M+CH3COO]- 398.88101 200.1
[M+Na-2H]- 360.84183 156.2
[M]+ 339.86661 175.8
[M]- 339.86771 175.8
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.