CID 110564

68555-87-3

Structural Information

Molecular Formula
C36H63BBr12O9
SMILES
B(OCC(CC)(COCC(CBr)Br)COCC(CBr)Br)(OCC(CC)(COCC(CBr)Br)COCC(CBr)Br)OCC(CC)(COCC(CBr)Br)COCC(CBr)Br
InChI
InChI=1S/C36H63BBr12O9/c1-4-34(19-50-13-28(44)7-38,20-51-14-29(45)8-39)25-56-37(57-26-35(5-2,21-52-15-30(46)9-40)22-53-16-31(47)10-41)58-27-36(6-3,23-54-17-32(48)11-42)24-55-18-33(49)12-43/h28-33H,4-27H2,1-3H3
InChIKey
VPLXQINUDPTQSD-UHFFFAOYSA-N
Compound name
tris[2,2-bis(2,3-dibromopropoxymethyl)butyl] borate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1597.4766 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1598.4839 361.7
[M+Na]+ 1620.4658 361.7
[M-H]- 1596.4693 361.7
[M+NH4]+ 1615.5104 361.8
[M+K]+ 1636.4398 361.8
[M+H-H2O]+ 1580.4739 361.7
[M+HCOO]- 1642.4748 361.7
[M+CH3COO]- 1656.4905 254.2
[M+Na-2H]- 1618.4513 361.7
[M]+ 1597.4761 361.7
[M]- 1597.4771 361.7
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.