CID 4641693

(6-ethoxynaphthalen-2-yl)boronic acid

Structural Information

Molecular Formula
C12H13BO3
SMILES
B(C1=CC2=C(C=C1)C=C(C=C2)OCC)(O)O
InChI
InChI=1S/C12H13BO3/c1-2-16-12-6-4-9-7-11(13(14)15)5-3-10(9)8-12/h3-8,14-15H,2H2,1H3
InChIKey
INXXVGFSXYJGHI-UHFFFAOYSA-N
Compound name
(6-ethoxynaphthalen-2-yl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

165
Patents

216.09578 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.10306 144.7
[M+Na]+ 239.08500 152.5
[M-H]- 215.08850 146.9
[M+NH4]+ 234.12960 163.3
[M+K]+ 255.05894 149.4
[M+H-H2O]+ 199.09304 139.0
[M+HCOO]- 261.09398 164.6
[M+CH3COO]- 275.10963 184.4
[M+Na-2H]- 237.07045 150.8
[M]+ 216.09523 145.6
[M]- 216.09633 145.6
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

patents stripe