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]+ 507.02236 193.6
[M+Na]+ 529.00430 197.4
[M-H]- 505.00780 191.1
[M+NH4]+ 524.04890 249.7
[M+K]+ 544.97824 180.8
[M+H-H2O]+ 489.01234 198.5
[M+HCOO]- 551.01328 255.7
[M+CH3COO]- 565.02893 223.5
[M+Na-2H]- 526.98975 194.2
[M]+ 506.01453 229.4
[M]- 506.01563 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.