CID 71588736

3-(4-borono-n-formyl-anilino)propanoic acid

Structural Information

Molecular Formula
C10H12BNO5
SMILES
B(C1=CC=C(C=C1)N(CCC(=O)O)C=O)(O)O
InChI
InChI=1S/C10H12BNO5/c13-7-12(6-5-10(14)15)9-3-1-8(2-4-9)11(16)17/h1-4,7,16-17H,5-6H2,(H,14,15)
InChIKey
RZEVJOVXWKSPAG-UHFFFAOYSA-N
Compound name
3-(4-borono-N-formylanilino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

237.08086 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.08814 148.9
[M+Na]+ 260.07008 154.0
[M-H]- 236.07358 149.7
[M+NH4]+ 255.11468 164.4
[M+K]+ 276.04402 153.1
[M+H-H2O]+ 220.07812 142.5
[M+HCOO]- 282.07906 169.3
[M+CH3COO]- 296.09471 189.3
[M+Na-2H]- 258.05553 151.2
[M]+ 237.08031 149.2
[M]- 237.08141 149.2
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

No patent data available for this compound.