CID 164720841

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)benzaldehyde

Structural Information

Molecular Formula
C14H16BF3O4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C=O)OC(F)(F)F
InChI
InChI=1S/C14H16BF3O4/c1-12(2)13(3,4)22-15(21-12)10-6-5-9(8-19)11(7-10)20-14(16,17)18/h5-8H,1-4H3
InChIKey
BAVOHPFEGKLNHW-UHFFFAOYSA-N
Compound name
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

316.10938 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.11666 161.3
[M+Na]+ 339.09860 172.1
[M-H]- 315.10210 166.6
[M+NH4]+ 334.14320 179.8
[M+K]+ 355.07254 172.0
[M+H-H2O]+ 299.10664 155.2
[M+HCOO]- 361.10758 178.0
[M+CH3COO]- 375.12323 204.5
[M+Na-2H]- 337.08405 166.4
[M]+ 316.10883 163.5
[M]- 316.10993 163.5
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