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

44
Patents

180.05939 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.06667 135.7
[M+Na]+ 203.04861 146.3
[M+NH4]+ 198.09321 142.1
[M+K]+ 219.02255 143.3
[M-H]- 179.05211 134.9
[M+Na-2H]- 201.03406 139.6
[M]+ 180.05884 136.6
[M]- 180.05994 136.6
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

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