CID 87211398

1112209-44-5

Structural Information

Molecular Formula
C14H16BF3O3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)C(F)(F)F)C=O
InChI
InChI=1S/C14H16BF3O3/c1-12(2)13(3,4)21-15(20-12)11-6-9(8-19)5-10(7-11)14(16,17)18/h5-8H,1-4H3
InChIKey
CHULXFMCWUOAIV-UHFFFAOYSA-N
Compound name
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

300.11447 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.121746 158.2
[M+Na]+ 323.103688 169.1
[M-H]- 299.107194 163.5
[M+NH4]+ 318.148293 177.4
[M+K]+ 339.077628 168.4
[M+H-H2O]+ 283.111730 152.2
[M+HCOO]- 345.112671 174.6
[M+CH3COO]- 359.128321 202.4
[M+Na-2H]- 321.089136 163.1
[M]+ 300.11392142 158.9
[M]- 300.11501858 158.9
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