CID 66980121

1371589-09-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
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

No literature data available for this compound.

Patent stripe

patents stripe