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

161
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

literature stripe

Patent stripe

patents stripe