CID 138986718

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

Structural Information

Molecular Formula
C18H24BF3O4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C(=O)OC(C)(C)C)C(F)(F)F
InChI
InChI=1S/C18H24BF3O4/c1-15(2,3)24-14(23)12-9-8-11(10-13(12)18(20,21)22)19-25-16(4,5)17(6,7)26-19/h8-10H,1-7H3
InChIKey
QRCFKYNBMIDQEI-UHFFFAOYSA-N
Compound name
tert-butyl 4-(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

0
Patents

372.17197 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.17925 177.4
[M+Na]+ 395.16119 186.6
[M-H]- 371.16469 182.3
[M+NH4]+ 390.20579 193.7
[M+K]+ 411.13513 187.0
[M+H-H2O]+ 355.16923 171.9
[M+HCOO]- 417.17017 190.1
[M+CH3COO]- 431.18582 216.5
[M+Na-2H]- 393.14664 181.0
[M]+ 372.17142 179.7
[M]- 372.17252 179.7
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

No patent data available for this compound.