CID 46930321

Chembl1240958

Structural Information

Molecular Formula
C15H17BO4
SMILES
B(C1=CC(=CC=C1)OC2=C(C=C(C=C2)CCC)O)(O)O
InChI
InChI=1S/C15H17BO4/c1-2-4-11-7-8-15(14(17)9-11)20-13-6-3-5-12(10-13)16(18)19/h3,5-10,17-19H,2,4H2,1H3
InChIKey
QRGJVNFTAIGFOA-UHFFFAOYSA-N
Compound name
[3-(2-hydroxy-4-propylphenoxy)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

272.12198 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.12926 160.7
[M+Na]+ 295.11120 167.3
[M-H]- 271.11470 163.7
[M+NH4]+ 290.15580 175.0
[M+K]+ 311.08514 163.5
[M+H-H2O]+ 255.11924 153.7
[M+HCOO]- 317.12018 179.7
[M+CH3COO]- 331.13583 192.7
[M+Na-2H]- 293.09665 163.1
[M]+ 272.12143 161.2
[M]- 272.12253 161.2
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.