CID 292184

2,4,6-trimethylbenzeneboronic acid

Structural Information

Molecular Formula
C9H13BO2
SMILES
B(C1=C(C=C(C=C1C)C)C)(O)O
InChI
InChI=1S/C9H13BO2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5,11-12H,1-3H3
InChIKey
BZXQRXJJJUZZAJ-UHFFFAOYSA-N
Compound name
(2,4,6-trimethylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1211
Patents

164.10086 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.108136 132.6
[M+Na]+ 187.090078 141.4
[M-H]- 163.093584 134.5
[M+NH4]+ 182.134683 152.9
[M+K]+ 203.064018 139.2
[M+H-H2O]+ 147.098120 128.1
[M+HCOO]- 209.099061 153.4
[M+CH3COO]- 223.114711 176.9
[M+Na-2H]- 185.075526 136.3
[M]+ 164.10031142 132.6
[M]- 164.10140858 132.6
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