CID 118753286

Chembl3527299

Structural Information

Molecular Formula
C11H14BNO5
SMILES
B1(C2=C(C=CC=C2OCCC(=O)O)[C@H](O1)CN)O
InChI
InChI=1S/C11H14BNO5/c13-6-9-7-2-1-3-8(11(7)12(16)18-9)17-5-4-10(14)15/h1-3,9,16H,4-6,13H2,(H,14,15)/t9-/m1/s1
InChIKey
XEQBYTQNGXUXPA-SECBINFHSA-N
Compound name
3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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 152.2
[M+Na]+ 274.08572 159.2
[M-H]- 250.08922 154.4
[M+NH4]+ 269.13032 169.1
[M+K]+ 290.05966 157.7
[M+H-H2O]+ 234.09376 146.7
[M+HCOO]- 296.09470 171.6
[M+CH3COO]- 310.11035 191.2
[M+Na-2H]- 272.07117 155.2
[M]+ 251.09595 153.5
[M]- 251.09705 153.5
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

No patent data available for this compound.