CID 3682148

4-hexyloxyphenylboronic acid

Structural Information

Molecular Formula
C12H19BO3
SMILES
B(C1=CC=C(C=C1)OCCCCCC)(O)O
InChI
InChI=1S/C12H19BO3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9,14-15H,2-5,10H2,1H3
InChIKey
XYNVLFGOOWUKQS-UHFFFAOYSA-N
Compound name
(4-hexoxyphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

188
Patents

222.14273 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.15001 151.2
[M+Na]+ 245.13195 156.6
[M-H]- 221.13545 151.6
[M+NH4]+ 240.17655 168.3
[M+K]+ 261.10589 154.1
[M+H-H2O]+ 205.13999 145.1
[M+HCOO]- 267.14093 171.2
[M+CH3COO]- 281.15658 185.6
[M+Na-2H]- 243.11740 154.5
[M]+ 222.14218 152.8
[M]- 222.14328 152.8
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