CID 44119535

3-(thiomorpholin-4-ylcarbonyl)benzeneboronic acid

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

5
Patents

251.07875 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.08603 153.4
[M+Na]+ 274.06797 157.6
[M-H]- 250.07147 155.2
[M+NH4]+ 269.11257 167.7
[M+K]+ 290.04191 154.2
[M+H-H2O]+ 234.07601 146.4
[M+HCOO]- 296.07695 163.7
[M+CH3COO]- 310.09260 185.4
[M+Na-2H]- 272.05342 153.3
[M]+ 251.07820 149.3
[M]- 251.07930 149.3
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

patents stripe