CID 53503

90580-64-6

Structural Information

Molecular Formula
C9H12BNO4
SMILES
B(C1=CC=C(C=C1)CC(C(=O)O)N)(O)O
InChI
InChI=1S/C9H12BNO4/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,14-15H,5,11H2,(H,12,13)
InChIKey
NFIVJOSXJDORSP-UHFFFAOYSA-N
Compound name
2-amino-3-(4-boronophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

298
References

1856
Patents

209.08594 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.09322 144.3
[M+Na]+ 232.07516 149.3
[M-H]- 208.07866 143.3
[M+NH4]+ 227.11976 160.1
[M+K]+ 248.04910 147.4
[M+H-H2O]+ 192.08320 138.5
[M+HCOO]- 254.08414 162.5
[M+CH3COO]- 268.09979 182.1
[M+Na-2H]- 230.06061 145.3
[M]+ 209.08539 140.6
[M]- 209.08649 140.6
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