CID 21923904

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

164
Patents

262.13763 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.14491 153.4
[M+Na]+ 285.12685 162.9
[M-H]- 261.13035 161.3
[M+NH4]+ 280.17145 173.4
[M+K]+ 301.10079 163.1
[M+H-H2O]+ 245.13489 149.9
[M+HCOO]- 307.13583 172.3
[M+CH3COO]- 321.15148 195.1
[M+Na-2H]- 283.11230 157.5
[M]+ 262.13708 157.2
[M]- 262.13818 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

No literature data available for this compound.

Patent stripe

patents stripe