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

118
Patents

180.05939 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.066666 135.0
[M+Na]+ 203.048608 141.7
[M-H]- 179.052114 134.8
[M+NH4]+ 198.093213 152.8
[M+K]+ 219.022548 139.7
[M+H-H2O]+ 163.056650 129.9
[M+HCOO]- 225.057591 154.2
[M+CH3COO]- 239.073241 173.3
[M+Na-2H]- 201.034056 138.7
[M]+ 180.05884142 133.4
[M]- 180.05993858 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