CID 22480132

3-(carboxymethyl)benzeneboronic acid

Structural Information

Molecular Formula
C8H9BO4
SMILES
B(C1=CC(=CC=C1)CC(=O)O)(O)O
InChI
InChI=1S/C8H9BO4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4,12-13H,5H2,(H,10,11)
InChIKey
UQOJWKCPHDCNQS-UHFFFAOYSA-N
Compound name
2-(3-boronophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

109
Patents

180.05939 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.06667 135.0
[M+Na]+ 203.04861 141.7
[M-H]- 179.05211 134.8
[M+NH4]+ 198.09321 152.8
[M+K]+ 219.02255 139.7
[M+H-H2O]+ 163.05665 129.9
[M+HCOO]- 225.05759 154.2
[M+CH3COO]- 239.07324 173.3
[M+Na-2H]- 201.03406 138.7
[M]+ 180.05884 133.4
[M]- 180.05994 133.4
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