CID 91882676

2-[5-(dihydroxyboranyl)-2-methoxyphenyl]acetic acid

Structural Information

Molecular Formula
C9H11BO5
SMILES
B(C1=CC(=C(C=C1)OC)CC(=O)O)(O)O
InChI
InChI=1S/C9H11BO5/c1-15-8-3-2-7(10(13)14)4-6(8)5-9(11)12/h2-4,13-14H,5H2,1H3,(H,11,12)
InChIKey
XVWBANVSKMCENX-UHFFFAOYSA-N
Compound name
2-(5-borono-2-methoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.06995 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07723 141.6
[M+Na]+ 233.05917 148.6
[M-H]- 209.06267 141.5
[M+NH4]+ 228.10377 158.3
[M+K]+ 249.03311 147.1
[M+H-H2O]+ 193.06721 136.2
[M+HCOO]- 255.06815 160.6
[M+CH3COO]- 269.08380 179.8
[M+Na-2H]- 231.04462 144.1
[M]+ 210.06940 142.2
[M]- 210.07050 142.2
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

No patent data available for this compound.