CID 2773531

166386-48-7

Structural Information

Molecular Formula
C7H9BO3S
SMILES
B(C1=CC=C(C=C1)S(=O)C)(O)O
InChI
InChI=1S/C7H9BO3S/c1-12(11)7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
InChIKey
YOTGALZTDVXUKZ-UHFFFAOYSA-N
Compound name
(4-methylsulfinylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

196
Patents

184.03654 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.04382 134.3
[M+Na]+ 207.02576 141.8
[M-H]- 183.02926 135.7
[M+NH4]+ 202.07036 153.3
[M+K]+ 222.99970 139.2
[M+H-H2O]+ 167.03380 129.2
[M+HCOO]- 229.03474 149.7
[M+CH3COO]- 243.05039 174.5
[M+Na-2H]- 205.01121 136.0
[M]+ 184.03599 134.9
[M]- 184.03709 134.9
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