CID 71588739

{2-[(4-iodobenzyl)oxy]phenyl}boronic acid

Structural Information

Molecular Formula
C13H12BIO3
SMILES
B(C1=CC=CC=C1OCC2=CC=C(C=C2)I)(O)O
InChI
InChI=1S/C13H12BIO3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)14(16)17/h1-8,16-17H,9H2
InChIKey
SSBQGVNHSVXFBY-UHFFFAOYSA-N
Compound name
[2-[(4-iodophenyl)methoxy]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.99243 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.99971 166.7
[M+Na]+ 376.98165 166.3
[M-H]- 352.98515 163.4
[M+NH4]+ 372.02625 177.4
[M+K]+ 392.95559 168.6
[M+H-H2O]+ 336.98969 155.8
[M+HCOO]- 398.99063 182.1
[M+CH3COO]- 413.00628 196.5
[M+Na-2H]- 374.96710 158.4
[M]+ 353.99188 163.6
[M]- 353.99298 163.6
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

No patent data available for this compound.