CID 108599

Hexanedioic acid, bis(2,2,2-tris(bromomethyl)ethyl) ester

Structural Information

Molecular Formula
C16H24Br6O4
SMILES
C(CCC(=O)OCC(CBr)(CBr)CBr)CC(=O)OCC(CBr)(CBr)CBr
InChI
InChI=1S/C16H24Br6O4/c17-5-15(6-18,7-19)11-25-13(23)3-1-2-4-14(24)26-12-16(8-20,9-21)10-22/h1-12H2
InChIKey
OGVCMSQSAJXIJQ-UHFFFAOYSA-N
Compound name
bis[3-bromo-2,2-bis(bromomethyl)propyl] hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

753.6775 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.684776 198.8
[M+Na]+ 776.666718 208.0
[M-H]- 752.670224 202.0
[M+NH4]+ 771.711323 203.9
[M+K]+ 792.640658 196.3
[M+H-H2O]+ 736.674760 211.8
[M+HCOO]- 798.675701 200.4
[M+CH3COO]- 812.691351 252.8
[M+Na-2H]- 774.652166 195.3
[M]+ 753.67695142 219.6
[M]- 753.67804858 219.6
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.