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]+ 754.68478 198.8
[M+Na]+ 776.66672 208.0
[M-H]- 752.67022 202.0
[M+NH4]+ 771.71132 203.9
[M+K]+ 792.64066 196.3
[M+H-H2O]+ 736.67476 211.8
[M+HCOO]- 798.67570 200.4
[M+CH3COO]- 812.69135 252.8
[M+Na-2H]- 774.65217 195.3
[M]+ 753.67695 219.6
[M]- 753.67805 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.