CID 5289378

(1r)-1-(2-thienylacetylamino)-1-phenylmethylboronic acid

Structural Information

Molecular Formula
C13H14BNO3S
SMILES
B([C@H](C1=CC=CC=C1)NC(=O)CC2=CC=CS2)(O)O
InChI
InChI=1S/C13H14BNO3S/c16-12(9-11-7-4-8-19-11)15-13(14(17)18)10-5-2-1-3-6-10/h1-8,13,17-18H,9H2,(H,15,16)/t13-/m0/s1
InChIKey
LGJCDEZMANATFA-ZDUSSCGKSA-N
Compound name
[(R)-phenyl-[(2-thiophen-2-ylacetyl)amino]methyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

275.07874 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.08602 161.8
[M+Na]+ 298.06796 166.1
[M-H]- 274.07146 165.7
[M+NH4]+ 293.11256 177.9
[M+K]+ 314.04190 162.5
[M+H-H2O]+ 258.07600 155.2
[M+HCOO]- 320.07694 177.7
[M+CH3COO]- 334.09259 192.2
[M+Na-2H]- 296.05341 161.2
[M]+ 275.07819 161.3
[M]- 275.07929 161.3
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