CID 116880

Hexanedioic acid, bis(2,2-di(hydroxymethyl)-3-bromopropyl) ester

Structural Information

Molecular Formula
C16H28Br2O8
SMILES
C(CCC(=O)OCC(CO)(CO)CBr)CC(=O)OCC(CO)(CO)CBr
InChI
InChI=1S/C16H28Br2O8/c17-5-15(7-19,8-20)11-25-13(23)3-1-2-4-14(24)26-12-16(6-18,9-21)10-22/h19-22H,1-12H2
InChIKey
YWPGGFNXFNQBEJ-UHFFFAOYSA-N
Compound name
bis[2-(bromomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.01508 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.022356 193.6
[M+Na]+ 529.004298 197.4
[M-H]- 505.007804 191.1
[M+NH4]+ 524.048903 249.7
[M+K]+ 544.978238 180.8
[M+H-H2O]+ 489.012340 198.5
[M+HCOO]- 551.013281 255.7
[M+CH3COO]- 565.028931 223.5
[M+Na-2H]- 526.989746 194.2
[M]+ 506.01453142 229.4
[M]- 506.01562858 229.4
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

No patent data available for this compound.