CID 16086086

4-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

Structural Information

Molecular Formula
C14H19BO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)C(=O)O)C
InChI
InChI=1S/C14H19BO4/c1-9-6-7-10(12(16)17)8-11(9)15-18-13(2,3)14(4,5)19-15/h6-8H,1-5H3,(H,16,17)
InChIKey
SUZCHODXFJYVKA-UHFFFAOYSA-N
Compound name
4-methyl-3-(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

291
Patents

262.13763 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.144906 153.4
[M+Na]+ 285.126848 162.9
[M-H]- 261.130354 161.3
[M+NH4]+ 280.171453 173.4
[M+K]+ 301.100788 163.1
[M+H-H2O]+ 245.134890 149.9
[M+HCOO]- 307.135831 172.3
[M+CH3COO]- 321.151481 195.1
[M+Na-2H]- 283.112296 157.5
[M]+ 262.13708142 157.2
[M]- 262.13817858 157.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe