CID 5287795

1(r)-1-acetamido-2-(3-carboxyphenyl)ethyl boronic acid

Structural Information

Molecular Formula
C11H14BNO5
SMILES
B([C@H](CC1=CC(=CC=C1)C(=O)O)NC(=O)C)(O)O
InChI
InChI=1S/C11H14BNO5/c1-7(14)13-10(12(17)18)6-8-3-2-4-9(5-8)11(15)16/h2-5,10,17-18H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKey
OBZSRKUYUGJGIM-JTQLQIEISA-N
Compound name
3-[(2R)-2-acetamido-2-boronoethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

37
Patents

251.0965 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.10378 154.4
[M+Na]+ 274.08572 158.5
[M-H]- 250.08922 153.7
[M+NH4]+ 269.13032 168.5
[M+K]+ 290.05966 157.1
[M+H-H2O]+ 234.09376 148.1
[M+HCOO]- 296.09470 171.9
[M+CH3COO]- 310.11035 190.4
[M+Na-2H]- 272.07117 154.3
[M]+ 251.09595 152.4
[M]- 251.09705 152.4
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