CID 46739382

2-methyl-5-(trifluoromethylsulfonyl)phenylboronic acid, pinacol ester

Structural Information

Molecular Formula
C14H18BF3O4S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)S(=O)(=O)C(F)(F)F)C
InChI
InChI=1S/C14H18BF3O4S/c1-9-6-7-10(23(19,20)14(16,17)18)8-11(9)15-21-12(2,3)13(4,5)22-15/h6-8H,1-5H3
InChIKey
YCNPSGDEXSAHSO-UHFFFAOYSA-N
Compound name
4,4,5,5-tetramethyl-2-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]-1,3,2-dioxaborolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

350.0971 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.10438 166.1
[M+Na]+ 373.08632 177.1
[M-H]- 349.08982 171.4
[M+NH4]+ 368.13092 183.8
[M+K]+ 389.06026 176.6
[M+H-H2O]+ 333.09436 161.1
[M+HCOO]- 395.09530 176.7
[M+CH3COO]- 409.11095 208.0
[M+Na-2H]- 371.07177 170.7
[M]+ 350.09655 169.5
[M]- 350.09765 169.5
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

patents stripe