CID 71316600

2-ethylhexyl 2,3,4,5-tetrabromobenzoate

Structural Information

Molecular Formula
C15H18Br4O2
SMILES
CCCCC(CC)COC(=O)C1=CC(=C(C(=C1Br)Br)Br)Br
InChI
InChI=1S/C15H18Br4O2/c1-3-5-6-9(4-2)8-21-15(20)10-7-11(16)13(18)14(19)12(10)17/h7,9H,3-6,8H2,1-2H3
InChIKey
HVDXCGSGEQKWGB-UHFFFAOYSA-N
Compound name
2-ethylhexyl 2,3,4,5-tetrabromobenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

50
Patents

545.804 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.81128 167.7
[M+Na]+ 568.79322 173.0
[M-H]- 544.79672 171.3
[M+NH4]+ 563.83782 176.4
[M+K]+ 584.76716 159.4
[M+H-H2O]+ 528.80126 184.7
[M+HCOO]- 590.80220 172.0
[M+CH3COO]- 604.81785 243.2
[M+Na-2H]- 566.77867 167.4
[M]+ 545.80345 207.0
[M]- 545.80455 207.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe