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]+ 213.07512 143.0
[M+Na]+ 235.05706 150.5
[M-H]- 211.06056 144.4
[M+NH4]+ 230.10166 161.3
[M+K]+ 251.03100 147.6
[M+H-H2O]+ 195.06510 137.6
[M+HCOO]- 257.06604 158.6
[M+CH3COO]- 271.08169 181.6
[M+Na-2H]- 233.04251 144.3
[M]+ 212.06729 146.1
[M]- 212.06839 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.