CID 3977284

4-n-octyloxyphenylboronic acid (contains varying amounts of anhydride)

Structural Information

Molecular Formula
C14H23BO3
SMILES
B(C1=CC=C(C=C1)OCCCCCCCC)(O)O
InChI
InChI=1S/C14H23BO3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11,16-17H,2-7,12H2,1H3
InChIKey
WABZSVITXOJJKH-UHFFFAOYSA-N
Compound name
(4-octoxyphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

152
Patents

250.17403 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.18131 160.4
[M+Na]+ 273.16325 165.0
[M-H]- 249.16675 160.4
[M+NH4]+ 268.20785 176.3
[M+K]+ 289.13719 161.9
[M+H-H2O]+ 233.17129 153.9
[M+HCOO]- 295.17223 179.7
[M+CH3COO]- 309.18788 191.6
[M+Na-2H]- 271.14870 162.6
[M]+ 250.17348 162.7
[M]- 250.17458 162.7
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.