CID 3827645

4-benzyloxy-2-formylphenylboronic acid (contains varying amounts of anhydride)

Structural Information

Molecular Formula
C14H13BO4
SMILES
B(C1=C(C=C(C=C1)OCC2=CC=CC=C2)C=O)(O)O
InChI
InChI=1S/C14H13BO4/c16-9-12-8-13(6-7-14(12)15(17)18)19-10-11-4-2-1-3-5-11/h1-9,17-18H,10H2
InChIKey
XRARNEIDTRHXKN-UHFFFAOYSA-N
Compound name
(2-formyl-4-phenylmethoxyphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

256.0907 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.09798 154.8
[M+Na]+ 279.07992 161.7
[M-H]- 255.08342 159.0
[M+NH4]+ 274.12452 170.1
[M+K]+ 295.05386 158.2
[M+H-H2O]+ 239.08796 147.6
[M+HCOO]- 301.08890 175.9
[M+CH3COO]- 315.10455 190.0
[M+Na-2H]- 277.06537 159.0
[M]+ 256.09015 155.6
[M]- 256.09125 155.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe