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

literature stripe

Patent stripe

patents stripe