CID 140751622

Methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

330.12503 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.132306 165.8
[M+Na]+ 353.114248 176.0
[M-H]- 329.117754 171.0
[M+NH4]+ 348.158853 183.7
[M+K]+ 369.088188 176.2
[M+H-H2O]+ 313.122290 159.8
[M+HCOO]- 375.123231 181.1
[M+CH3COO]- 389.138881 207.7
[M+Na-2H]- 351.099696 169.3
[M]+ 330.12448142 167.7
[M]- 330.12557858 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