CID 5289377

3-[(r)-(dihydroxyboranyl)[2-(thiophen-2-yl)acetamido]methyl]benzoic acid

Structural Information

Molecular Formula
C14H14BNO5S
SMILES
B([C@H](C1=CC(=CC=C1)C(=O)O)NC(=O)CC2=CC=CS2)(O)O
InChI
InChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKey
HQLQTGGLHBYZSA-ZDUSSCGKSA-N
Compound name
3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

11
Patents

319.06857 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.07585 171.2
[M+Na]+ 342.05779 174.8
[M-H]- 318.06129 173.8
[M+NH4]+ 337.10239 184.5
[M+K]+ 358.03173 171.5
[M+H-H2O]+ 302.06583 164.6
[M+HCOO]- 364.06677 184.7
[M+CH3COO]- 378.08242 198.8
[M+Na-2H]- 340.04324 168.4
[M]+ 319.06802 171.1
[M]- 319.06912 171.1
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