CID 125479423

2-methyl-4-methylthiophenylboronic acid pinacol ester

Structural Information

Molecular Formula
C14H21BO2S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)SC)C
InChI
InChI=1S/C14H21BO2S/c1-10-9-11(18-6)7-8-12(10)15-16-13(2,3)14(4,5)17-15/h7-9H,1-6H3
InChIKey
PVXPZIHCLZQKJF-UHFFFAOYSA-N
Compound name
4,4,5,5-tetramethyl-2-(2-methyl-4-methylsulfanylphenyl)-1,3,2-dioxaborolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

264.13553 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.142806 152.9
[M+Na]+ 287.124748 163.1
[M-H]- 263.128254 162.0
[M+NH4]+ 282.169353 174.4
[M+K]+ 303.098688 162.7
[M+H-H2O]+ 247.132790 149.3
[M+HCOO]- 309.133731 168.9
[M+CH3COO]- 323.149381 196.8
[M+Na-2H]- 285.110196 155.8
[M]+ 264.13498142 159.2
[M]- 264.13607858 159.2
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

patents stripe