CID 3863484

4-(2-carboxyethyl)benzeneboronic acid

Structural Information

Molecular Formula
C9H11BO4
SMILES
B(C1=CC=C(C=C1)CCC(=O)O)(O)O
InChI
InChI=1S/C9H11BO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5,13-14H,3,6H2,(H,11,12)
InChIKey
VPSARXNVXCRDIV-UHFFFAOYSA-N
Compound name
3-(4-boronophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

490
Patents

194.07504 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.08232 139.6
[M+Na]+ 217.06426 145.9
[M-H]- 193.06776 139.2
[M+NH4]+ 212.10886 156.8
[M+K]+ 233.03820 143.7
[M+H-H2O]+ 177.07230 134.3
[M+HCOO]- 239.07324 158.5
[M+CH3COO]- 253.08889 176.3
[M+Na-2H]- 215.04971 142.8
[M]+ 194.07449 138.4
[M]- 194.07559 138.4
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

patents stripe