CID 3866603

850568-49-9

Structural Information

Molecular Formula
C11H13BO4
SMILES
B(C1=CC=C(C=C1)C=CC(=O)OCC)(O)O
InChI
InChI=1S/C11H13BO4/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-8,14-15H,2H2,1H3
InChIKey
OVNZUEJWYIMMSW-UHFFFAOYSA-N
Compound name
[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

220.09068 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.09796 147.3
[M+Na]+ 243.07990 153.6
[M-H]- 219.08340 148.1
[M+NH4]+ 238.12450 164.3
[M+K]+ 259.05384 151.2
[M+H-H2O]+ 203.08794 141.5
[M+HCOO]- 265.08888 167.3
[M+CH3COO]- 279.10453 182.6
[M+Na-2H]- 241.06535 150.0
[M]+ 220.09013 147.8
[M]- 220.09123 147.8
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

patents stripe