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

382
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

literature stripe

Patent stripe

patents stripe