CID 21192

5115-46-8

Structural Information

Molecular Formula
C11H14BNO5
SMILES
B(C1=CC=CC=C1CC(C(=O)O)NC(=O)C)(O)O
InChI
InChI=1S/C11H14BNO5/c1-7(14)13-10(11(15)16)6-8-4-2-3-5-9(8)12(17)18/h2-5,10,17-18H,6H2,1H3,(H,13,14)(H,15,16)
InChIKey
NQAHBDDIAHDMMA-UHFFFAOYSA-N
Compound name
2-acetamido-3-(2-boronophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

patents stripe