CID 16427102

3-ethylsulfonylphenylboronic acid

Structural Information

Molecular Formula
C8H11BO4S
SMILES
B(C1=CC(=CC=C1)S(=O)(=O)CC)(O)O
InChI
InChI=1S/C8H11BO4S/c1-2-14(12,13)8-5-3-4-7(6-8)9(10)11/h3-6,10-11H,2H2,1H3
InChIKey
YGPHBSVMNUNGBH-UHFFFAOYSA-N
Compound name
(3-ethylsulfonylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

240
Patents

214.0471 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.05438 141.8
[M+Na]+ 237.03632 149.6
[M-H]- 213.03982 143.2
[M+NH4]+ 232.08092 159.6
[M+K]+ 253.01026 146.6
[M+H-H2O]+ 197.04436 136.8
[M+HCOO]- 259.04530 156.8
[M+CH3COO]- 273.06095 178.3
[M+Na-2H]- 235.02177 145.1
[M]+ 214.04655 143.7
[M]- 214.04765 143.7
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