CID 44118236

3-hydroxymethylphenylboronic acid pinacol ester

Structural Information

Molecular Formula
C13H19BO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CO
InChI
InChI=1S/C13H19BO3/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15/h5-8,15H,9H2,1-4H3
InChIKey
ZEWWJJQAFTXUIS-UHFFFAOYSA-N
Compound name
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

189
Patents

234.14273 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.15001 148.2
[M+Na]+ 257.13195 157.3
[M-H]- 233.13545 155.8
[M+NH4]+ 252.17655 169.2
[M+K]+ 273.10589 157.2
[M+H-H2O]+ 217.13999 144.3
[M+HCOO]- 279.14093 168.0
[M+CH3COO]- 293.15658 188.5
[M+Na-2H]- 255.11740 154.3
[M]+ 234.14218 151.0
[M]- 234.14328 151.0
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