CID 53216376

4-formyl-3,5-dimethylphenylboronic acid

Structural Information

Molecular Formula
C9H11BO3
SMILES
B(C1=CC(=C(C(=C1)C)C=O)C)(O)O
InChI
InChI=1S/C9H11BO3/c1-6-3-8(10(12)13)4-7(2)9(6)5-11/h3-5,12-13H,1-2H3
InChIKey
HMOKNSHYDFAZAZ-UHFFFAOYSA-N
Compound name
(4-formyl-3,5-dimethylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

178.08012 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.08740 134.3
[M+Na]+ 201.06934 143.3
[M-H]- 177.07284 136.2
[M+NH4]+ 196.11394 153.8
[M+K]+ 217.04328 141.0
[M+H-H2O]+ 161.07738 129.6
[M+HCOO]- 223.07832 155.5
[M+CH3COO]- 237.09397 178.1
[M+Na-2H]- 199.05479 138.0
[M]+ 178.07957 135.0
[M]- 178.08067 135.0
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