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]+ 1004.8799 358.0
[M+Na]+ 1026.8618 358.1
[M-H]- 1002.8653 357.8
[M+NH4]+ 1021.9064 358.6
[M+K]+ 1042.8358 358.6
[M+H-H2O]+ 986.86986 357.5
[M+HCOO]- 1048.8708 357.8
[M+CH3COO]- 1062.8865 255.7
[M+Na-2H]- 1024.8473 356.3
[M]+ 1003.8721 357.6
[M]- 1003.8731 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.