CID 22115892

158429-66-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

123
Patents

180.05939 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.06667 134.2
[M+Na]+ 203.04861 141.9
[M-H]- 179.05211 134.5
[M+NH4]+ 198.09321 152.4
[M+K]+ 219.02255 140.0
[M+H-H2O]+ 163.05665 129.4
[M+HCOO]- 225.05759 153.4
[M+CH3COO]- 239.07324 174.6
[M+Na-2H]- 201.03406 137.3
[M]+ 180.05884 133.1
[M]- 180.05994 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

No literature data available for this compound.

Patent stripe

patents stripe