CID 2671

N-2-thiophen-2-yl-acetamide boronic acid

Structural Information

Molecular Formula
C7H10BNO3S
SMILES
B(CNC(=O)CC1=CC=CS1)(O)O
InChI
InChI=1S/C7H10BNO3S/c10-7(9-5-8(11)12)4-6-2-1-3-13-6/h1-3,11-12H,4-5H2,(H,9,10)
InChIKey
VXAPSUDMBNWYNC-UHFFFAOYSA-N
Compound name
[(2-thiophen-2-ylacetyl)amino]methylboronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

19
Patents

199.04744 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.05472 141.9
[M+Na]+ 222.03666 147.7
[M-H]- 198.04016 142.8
[M+NH4]+ 217.08126 161.4
[M+K]+ 238.01060 145.3
[M+H-H2O]+ 182.04470 136.3
[M+HCOO]- 244.04564 159.0
[M+CH3COO]- 258.06129 177.6
[M+Na-2H]- 220.02211 142.5
[M]+ 199.04689 142.1
[M]- 199.04799 142.1
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