CID 44119535

850567-37-2

Structural Information

Molecular Formula

C₁₁H₁₄BNO₃S

SMILES

B(C1=CC(=CC=C1)C(=O)N2CCSCC2)(O)O

InChI

InChI=1S/C11H14BNO3S/c14-11(13-4-6-17-7-5-13)9-2-1-3-10(8-9)12(15)16/h1-3,8,15-16H,4-7H2

InChIKey

KBUOGQLZRICCMV-UHFFFAOYSA-N

Compound name

[3-(thiomorpholine-4-carbonyl)phenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 251.07875 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	252.08603	153.1
[M+Na]+	274.06797	163.1
[M+NH4]+	269.11257	160.5
[M+K]+	290.04191	156.8
[M-H]-	250.07147	154.9
[M+Na-2H]-	272.05342	158.1
[M]+	251.07820	155.2
[M]-	251.07930	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe