CID 567165

16732-09-5

Structural Information

Molecular Formula
C12H13Br3O2
SMILES
CCCCCC(=O)OC1=C(C=C(C=C1Br)Br)Br
InChI
InChI=1S/C12H13Br3O2/c1-2-3-4-5-11(16)17-12-9(14)6-8(13)7-10(12)15/h6-7H,2-5H2,1H3
InChIKey
WKADNUIXFNFRSW-UHFFFAOYSA-N
Compound name
(2,4,6-tribromophenyl) hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

425.84656 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.85384 153.1
[M+Na]+ 448.83578 160.5
[M-H]- 424.83928 158.4
[M+NH4]+ 443.88038 166.6
[M+K]+ 464.80972 145.0
[M+H-H2O]+ 408.84382 167.2
[M+HCOO]- 470.84476 162.6
[M+CH3COO]- 484.86041 227.4
[M+Na-2H]- 446.82123 156.4
[M]+ 425.84601 195.4
[M]- 425.84711 195.4
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