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

6
Patents

178.08012 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.087396 134.3
[M+Na]+ 201.069338 143.3
[M-H]- 177.072844 136.2
[M+NH4]+ 196.113943 153.8
[M+K]+ 217.043278 141.0
[M+H-H2O]+ 161.077380 129.6
[M+HCOO]- 223.078321 155.5
[M+CH3COO]- 237.093971 178.1
[M+Na-2H]- 199.054786 138.0
[M]+ 178.07957142 135.0
[M]- 178.08066858 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