CID 109471

68555-83-9

Structural Information

Molecular Formula
C27H51BBr6O9
SMILES
B(OCC(CC)(CO)COCC(CBr)Br)(OCC(CC)(CO)COCC(CBr)Br)OCC(CC)(CO)COCC(CBr)Br
InChI
InChI=1S/C27H51BBr6O9/c1-4-25(13-35,16-38-10-22(32)7-29)19-41-28(42-20-26(5-2,14-36)17-39-11-23(33)8-30)43-21-27(6-3,15-37)18-40-12-24(34)9-31/h22-24,35-37H,4-21H2,1-3H3
InChIKey
ZRTVLFVQRKJFCJ-UHFFFAOYSA-N
Compound name
tris[2-(2,3-dibromopropoxymethyl)-2-(hydroxymethyl)butyl] borate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1003.8726 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1004.879876 358.0
[M+Na]+ 1026.861818 358.1
[M-H]- 1002.865324 357.8
[M+NH4]+ 1021.906423 358.6
[M+K]+ 1042.835758 358.6
[M+H-H2O]+ 986.869860 357.5
[M+HCOO]- 1048.870801 357.8
[M+CH3COO]- 1062.886451 255.7
[M+Na-2H]- 1024.847266 356.3
[M]+ 1003.87205142 357.6
[M]- 1003.87314858 357.6
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.