CID 54593395

{2-methoxy-5-[(methylsulfanyl)methyl]phenyl}boronic acid

Structural Information

Molecular Formula
C9H13BO3S
SMILES
B(C1=C(C=CC(=C1)CSC)OC)(O)O
InChI
InChI=1S/C9H13BO3S/c1-13-9-4-3-7(6-14-2)5-8(9)10(11)12/h3-5,11-12H,6H2,1-2H3
InChIKey
QPIGKHKCFPRYKY-UHFFFAOYSA-N
Compound name
[2-methoxy-5-(methylsulfanylmethyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.06784 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.075116 143.0
[M+Na]+ 235.057058 150.5
[M-H]- 211.060564 144.4
[M+NH4]+ 230.101663 161.3
[M+K]+ 251.030998 147.6
[M+H-H2O]+ 195.065100 137.6
[M+HCOO]- 257.066041 158.6
[M+CH3COO]- 271.081691 181.6
[M+Na-2H]- 233.042506 144.3
[M]+ 212.06729142 146.1
[M]- 212.06838858 146.1
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.