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

146
Patents

262.13763 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.14491 155.4
[M+Na]+ 285.12685 167.0
[M+NH4]+ 280.17145 165.2
[M+K]+ 301.10079 161.3
[M-H]- 261.13035 160.0
[M+Na-2H]- 283.11230 162.0
[M]+ 262.13708 158.7
[M]- 262.13818 158.7
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