CID 133551558

2-methyl-4-trifluoromethyl-5-cyclopropylphenylboronic acid pinacol ester

Structural Information

Molecular Formula
C17H22BF3O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2C)C(F)(F)F)C3CC3
InChI
InChI=1S/C17H22BF3O2/c1-10-8-13(17(19,20)21)12(11-6-7-11)9-14(10)18-22-15(2,3)16(4,5)23-18/h8-9,11H,6-7H2,1-5H3
InChIKey
IDRCWOFIVPIEBH-UHFFFAOYSA-N
Compound name
2-[5-cyclopropyl-2-methyl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1665 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.17378 160.6
[M+Na]+ 349.15572 172.0
[M-H]- 325.15922 169.5
[M+NH4]+ 344.20032 174.1
[M+K]+ 365.12966 171.5
[M+H-H2O]+ 309.16376 154.2
[M+HCOO]- 371.16470 175.0
[M+CH3COO]- 385.18035 211.7
[M+Na-2H]- 347.14117 163.9
[M]+ 326.16595 163.6
[M]- 326.16705 163.6
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.