CID 44119327

4-(isopropylsulphonyl)benzeneboronic acid

Structural Information

Molecular Formula
C9H13BO4S
SMILES
B(C1=CC=C(C=C1)S(=O)(=O)C(C)C)(O)O
InChI
InChI=1S/C9H13BO4S/c1-7(2)15(13,14)9-5-3-8(4-6-9)10(11)12/h3-7,11-12H,1-2H3
InChIKey
IGJLXIUSOMMUIV-UHFFFAOYSA-N
Compound name
(4-propan-2-ylsulfonylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

379
Patents

228.06276 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.07004 145.8
[M+Na]+ 251.05198 152.7
[M-H]- 227.05548 147.0
[M+NH4]+ 246.09658 162.9
[M+K]+ 267.02592 150.2
[M+H-H2O]+ 211.06002 140.7
[M+HCOO]- 273.06096 159.4
[M+CH3COO]- 287.07661 182.2
[M+Na-2H]- 249.03743 147.6
[M]+ 228.06221 147.4
[M]- 228.06331 147.4
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