CID 2734383

3-(methylthio)benzeneboronic acid

Structural Information

Molecular Formula
C7H9BO2S
SMILES
B(C1=CC(=CC=C1)SC)(O)O
InChI
InChI=1S/C7H9BO2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5,9-10H,1H3
InChIKey
TYVPOLHSKGEXIH-UHFFFAOYSA-N
Compound name
(3-methylsulfanylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

504
Patents

168.04163 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.048906 131.3
[M+Na]+ 191.030848 139.0
[M-H]- 167.034354 132.7
[M+NH4]+ 186.075453 151.2
[M+K]+ 207.004788 136.1
[M+H-H2O]+ 151.038890 126.4
[M+HCOO]- 213.039831 147.4
[M+CH3COO]- 227.055481 172.3
[M+Na-2H]- 189.016296 134.2
[M]+ 168.04108142 131.9
[M]- 168.04217858 131.9
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