CID 116881

Dtxsid60887733

Structural Information

Molecular Formula
C16H26Br4O6
SMILES
C(CCC(=O)OCC(CO)(CBr)CBr)CC(=O)OCC(CO)(CBr)CBr
InChI
InChI=1S/C16H26Br4O6/c17-5-15(6-18,9-21)11-25-13(23)3-1-2-4-14(24)26-12-16(7-19,8-20)10-22/h21-22H,1-12H2
InChIKey
IARXWGVDGXWFPU-UHFFFAOYSA-N
Compound name
bis[2,2-bis(bromomethyl)-3-hydroxypropyl] hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

629.8463 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.85358 190.5
[M+Na]+ 652.83552 193.8
[M-H]- 628.83902 191.2
[M+NH4]+ 647.88012 196.8
[M+K]+ 668.80946 178.8
[M+H-H2O]+ 612.84356 205.8
[M+HCOO]- 674.84450 191.7
[M+CH3COO]- 688.86015 244.7
[M+Na-2H]- 650.82097 188.7
[M]+ 629.84575 229.0
[M]- 629.84685 229.0
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.