CID 44848

Tribromoethyl 2-ethylbutyrate

Structural Information

Molecular Formula
C8H13Br3O2
SMILES
CCC(CC)C(=O)OCC(Br)(Br)Br
InChI
InChI=1S/C8H13Br3O2/c1-3-6(4-2)7(12)13-5-8(9,10)11/h6H,3-5H2,1-2H3
InChIKey
KRTPZDITOONUEW-UHFFFAOYSA-N
Compound name
2,2,2-tribromoethyl 2-ethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.84656 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.85384 153.4
[M+Na]+ 400.83578 160.6
[M-H]- 376.83928 156.9
[M+NH4]+ 395.88038 167.8
[M+K]+ 416.80972 144.8
[M+H-H2O]+ 360.84382 167.5
[M+HCOO]- 422.84476 161.4
[M+CH3COO]- 436.86041 222.0
[M+Na-2H]- 398.82123 156.9
[M]+ 377.84601 194.6
[M]- 377.84711 194.6
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

No patent data available for this compound.