CID 46937069

Phenylalanine boronic acid

Structural Information

Molecular Formula
C8H12BNO2
SMILES
B([C@H](CC1=CC=CC=C1)N)(O)O
InChI
InChI=1S/C8H12BNO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,11-12H,6,10H2/t8-/m0/s1
InChIKey
OAZCLPVPUZOYGA-QMMMGPOBSA-N
Compound name
[(1R)-1-amino-2-phenylethyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

165.09612 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.103396 135.0
[M+Na]+ 188.085338 140.1
[M-H]- 164.088844 135.2
[M+NH4]+ 183.129943 153.3
[M+K]+ 204.059278 138.1
[M+H-H2O]+ 148.093380 129.3
[M+HCOO]- 210.094321 155.4
[M+CH3COO]- 224.109971 175.6
[M+Na-2H]- 186.070786 139.0
[M]+ 165.09557142 130.8
[M]- 165.09666858 130.8
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