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

24
Patents

264.13553 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14281 152.9
[M+Na]+ 287.12475 163.1
[M-H]- 263.12825 162.0
[M+NH4]+ 282.16935 174.4
[M+K]+ 303.09869 162.7
[M+H-H2O]+ 247.13279 149.3
[M+HCOO]- 309.13373 168.9
[M+CH3COO]- 323.14938 196.8
[M+Na-2H]- 285.11020 155.8
[M]+ 264.13498 159.2
[M]- 264.13608 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