CID 18980142

3-borono-4-methylbenzoic acid

Structural Information

Molecular Formula
C8H9BO4
SMILES
B(C1=C(C=CC(=C1)C(=O)O)C)(O)O
InChI
InChI=1S/C8H9BO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4,12-13H,1H3,(H,10,11)
InChIKey
OEGYTHZGLBLPCE-UHFFFAOYSA-N
Compound name
3-borono-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

180.05939 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.066666 134.2
[M+Na]+ 203.048608 141.9
[M-H]- 179.052114 134.5
[M+NH4]+ 198.093213 152.4
[M+K]+ 219.022548 140.0
[M+H-H2O]+ 163.056650 129.4
[M+HCOO]- 225.057591 153.4
[M+CH3COO]- 239.073241 174.6
[M+Na-2H]- 201.034056 137.3
[M]+ 180.05884142 133.1
[M]- 180.05993858 133.1
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