CID 59405079

873846-89-0

Structural Information

Molecular Formula
C15H18BF3O4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)C(F)(F)F)C(=O)OC
InChI
InChI=1S/C15H18BF3O4/c1-13(2)14(3,4)23-16(22-13)11-7-6-9(15(17,18)19)8-10(11)12(20)21-5/h6-8H,1-5H3
InChIKey
SIWNNYVLNBGRQK-UHFFFAOYSA-N
Compound name
methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

330.12503 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.13231 165.8
[M+Na]+ 353.11425 176.0
[M-H]- 329.11775 171.0
[M+NH4]+ 348.15885 183.7
[M+K]+ 369.08819 176.2
[M+H-H2O]+ 313.12229 159.8
[M+HCOO]- 375.12323 181.1
[M+CH3COO]- 389.13888 207.7
[M+Na-2H]- 351.09970 169.3
[M]+ 330.12448 167.7
[M]- 330.12558 167.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe