CID 57871094

2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

Structural Information

Molecular Formula
C15H21BO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C(=C2)C)C(=O)O)C
InChI
InChI=1S/C15H21BO4/c1-9-7-11(8-10(2)12(9)13(17)18)16-19-14(3,4)15(5,6)20-16/h7-8H,1-6H3,(H,17,18)
InChIKey
HBJAFRDEINBTEQ-UHFFFAOYSA-N
Compound name
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

276.1533 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.16058 156.5
[M+Na]+ 299.14252 166.4
[M-H]- 275.14602 164.5
[M+NH4]+ 294.18712 176.2
[M+K]+ 315.11646 166.5
[M+H-H2O]+ 259.15056 153.2
[M+HCOO]- 321.15150 175.0
[M+CH3COO]- 335.16715 199.4
[M+Na-2H]- 297.12797 159.6
[M]+ 276.15275 161.1
[M]- 276.15385 161.1
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