CID 61534698

{3-[(methylsulfanyl)methyl]phenyl}boronic acid

Structural Information

Molecular Formula
C8H11BO2S
SMILES
B(C1=CC(=CC=C1)CSC)(O)O
InChI
InChI=1S/C8H11BO2S/c1-12-6-7-3-2-4-8(5-7)9(10)11/h2-5,10-11H,6H2,1H3
InChIKey
CMGUNBLXFYIALN-UHFFFAOYSA-N
Compound name
[3-(methylsulfanylmethyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.05728 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.06456 136.6
[M+Na]+ 205.04650 148.0
[M+NH4]+ 200.09110 145.2
[M+K]+ 221.02044 140.6
[M-H]- 181.05000 138.0
[M+Na-2H]- 203.03195 141.9
[M]+ 182.05673 139.0
[M]- 182.05783 139.0
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

No patent data available for this compound.