CID 75487341

Ethyl 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate

Structural Information

Molecular Formula
C17H21BO4S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C=C(S3)C(=O)OCC
InChI
InChI=1S/C17H21BO4S/c1-6-20-15(19)14-9-11-7-8-12(10-13(11)23-14)18-21-16(2,3)17(4,5)22-18/h7-10H,6H2,1-5H3
InChIKey
RSLOHJHPBJXFTK-UHFFFAOYSA-N
Compound name
ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.12537 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13265 171.9
[M+Na]+ 355.11459 183.1
[M-H]- 331.11809 182.3
[M+NH4]+ 350.15919 193.3
[M+K]+ 371.08853 182.5
[M+H-H2O]+ 315.12263 169.2
[M+HCOO]- 377.12357 188.6
[M+CH3COO]- 391.13922 206.7
[M+Na-2H]- 353.10004 173.9
[M]+ 332.12482 182.1
[M]- 332.12592 182.1
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.