CID 44119572

4-(oxiran-2-ylmethoxy)benzeneboronic acid, pinacol ester

Structural Information

Molecular Formula
C15H21BO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)OCC3CO3
InChI
InChI=1S/C15H21BO4/c1-14(2)15(3,4)20-16(19-14)11-5-7-12(8-6-11)17-9-13-10-18-13/h5-8,13H,9-10H2,1-4H3
InChIKey
SMSGMQUMNANAOD-UHFFFAOYSA-N
Compound name
4,4,5,5-tetramethyl-2-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,2-dioxaborolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

276.1533 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.16058 156.6
[M+Na]+ 299.14252 166.8
[M-H]- 275.14602 169.6
[M+NH4]+ 294.18712 170.2
[M+K]+ 315.11646 169.6
[M+H-H2O]+ 259.15056 152.1
[M+HCOO]- 321.15150 175.5
[M+CH3COO]- 335.16715 200.5
[M+Na-2H]- 297.12797 163.2
[M]+ 276.15275 165.4
[M]- 276.15385 165.4
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