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]+ 459.02318 187.0
[M+Na]+ 481.00512 196.5
[M-H]- 457.00862 172.9
[M+NH4]+ 476.04972 194.0
[M+K]+ 496.97906 191.6
[M+H-H2O]+ 441.01316 172.3
[M+HCOO]- 503.01410 183.0
[M+CH3COO]- 517.02975 225.3
[M+Na-2H]- 478.99057 187.7
[M]+ 458.01535 164.7
[M]- 458.01645 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.