CID 53217349

1029439-76-6

Structural Information

Molecular Formula
C13H16BF3O3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)O)C(F)(F)F
InChI
InChI=1S/C13H16BF3O3/c1-11(2)12(3,4)20-14(19-11)10-6-5-8(18)7-9(10)13(15,16)17/h5-7,18H,1-4H3
InChIKey
BDBDHVQVHJGEJL-UHFFFAOYSA-N
Compound name
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

288.11447 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.12175 155.9
[M+Na]+ 311.10369 166.5
[M-H]- 287.10719 159.9
[M+NH4]+ 306.14829 175.0
[M+K]+ 327.07763 165.7
[M+H-H2O]+ 271.11173 150.2
[M+HCOO]- 333.11267 170.9
[M+CH3COO]- 347.12832 197.7
[M+Na-2H]- 309.08914 160.8
[M]+ 288.11392 155.1
[M]- 288.11502 155.1
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