CID 164890935

2-(4-chloro-3-(methylthio)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Structural Information

Molecular Formula
C13H18BClO2S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)Cl)SC
InChI
InChI=1S/C13H18BClO2S/c1-12(2)13(3,4)17-14(16-12)9-6-7-10(15)11(8-9)18-5/h6-8H,1-5H3
InChIKey
UDOCOAQCXSDBDA-UHFFFAOYSA-N
Compound name
2-(4-chloro-3-methylsulfanylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.0809 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.088176 155.4
[M+Na]+ 307.070118 166.5
[M-H]- 283.073624 164.6
[M+NH4]+ 302.114723 177.0
[M+K]+ 323.044058 164.6
[M+H-H2O]+ 267.078160 152.7
[M+HCOO]- 329.079101 167.1
[M+CH3COO]- 343.094751 197.5
[M+Na-2H]- 305.055566 158.3
[M]+ 284.08035142 163.1
[M]- 284.08144858 163.1
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.