CID 125475702

1402929-36-5

Structural Information

Molecular Formula
C12H5BF14O2
SMILES
B(C1=CC(=CC(=C1)C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F)(O)O
InChI
InChI=1S/C12H5BF14O2/c14-7(9(16,17)18,10(19,20)21)4-1-5(3-6(2-4)13(28)29)8(15,11(22,23)24)12(25,26)27/h1-3,28-29H
InChIKey
YQAPCAVWNDLIRB-UHFFFAOYSA-N
Compound name
[3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

458.0159 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.023176 187.0
[M+Na]+ 481.005118 196.5
[M-H]- 457.008624 172.9
[M+NH4]+ 476.049723 194.0
[M+K]+ 496.979058 191.6
[M+H-H2O]+ 441.013160 172.3
[M+HCOO]- 503.014101 183.0
[M+CH3COO]- 517.029751 225.3
[M+Na-2H]- 478.990566 187.7
[M]+ 458.01535142 164.7
[M]- 458.01644858 164.7
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.