CID 44755208

3-benzyloxy-4-methoxycarbonylphenylboronic acid pinacol ester

Structural Information

Molecular Formula
C21H25BO5
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C(=O)OC)OCC3=CC=CC=C3
InChI
InChI=1S/C21H25BO5/c1-20(2)21(3,4)27-22(26-20)16-11-12-17(19(23)24-5)18(13-16)25-14-15-9-7-6-8-10-15/h6-13H,14H2,1-5H3
InChIKey
PBHDAXIPBGMAKU-UHFFFAOYSA-N
Compound name
methyl 2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.1795 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.18678 184.0
[M+Na]+ 391.16872 192.1
[M-H]- 367.17222 195.7
[M+NH4]+ 386.21332 199.7
[M+K]+ 407.14266 192.2
[M+H-H2O]+ 351.17676 177.3
[M+HCOO]- 413.17770 203.5
[M+CH3COO]- 427.19335 215.7
[M+Na-2H]- 389.15417 186.5
[M]+ 368.17895 190.7
[M]- 368.18005 190.7
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

No patent data available for this compound.