CID 46739556

1158941-47-9

Structural Information

Molecular Formula
C11H16BNO2S
SMILES
B(C1=CC=CC=C1CN2CCSCC2)(O)O
InChI
InChI=1S/C11H16BNO2S/c14-12(15)11-4-2-1-3-10(11)9-13-5-7-16-8-6-13/h1-4,14-15H,5-9H2
InChIKey
PTMSIHHLEIKCOO-UHFFFAOYSA-N
Compound name
[2-(thiomorpholin-4-ylmethyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

237.09949 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.10677 150.6
[M+Na]+ 260.08871 155.0
[M-H]- 236.09221 152.4
[M+NH4]+ 255.13331 165.7
[M+K]+ 276.06265 151.1
[M+H-H2O]+ 220.09675 143.6
[M+HCOO]- 282.09769 161.6
[M+CH3COO]- 296.11334 183.8
[M+Na-2H]- 258.07416 151.5
[M]+ 237.09894 146.5
[M]- 237.10004 146.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.